vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/ build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 16:51:27 running 128 mpi-ranks, on 3 nodes distrk: each k-point on 128 cores, 1 groups distr: one band on NCORE= 16 cores, 8 groups -------------------------------------------------------------------------------------------------------- INCAR: GGA = PE NCORE = 16 NPAR = 8 EDIFFG = -1.0e-02 SYSTEM = 1 PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 VOSKOWN = 1 NBLOCK = 1 ISYM = 0 NELM = 200 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 1.02 0.32 0.73 NWRITE = 2 POTIM = 0.1 IDIPOL = 3 LDIPOL = .TRUE. SYSTEM = No title PREC = Accurate ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 ISYM = 0 NELM = 60 ALGO = Fast (Davidson and RMM-DIIS) IVDW = 12 VDW_S6 = 1.000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.30 0.32 0.73 1.02 NPAR = 128 POTCAR: PAW_PBE Pt 04Feb2005 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE S 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Pt 04Feb2005 VRHFIN =Pt: s1d9 LEXCH = PE EATOM = 729.1176 eV, 53.5886 Ry TITEL = PAW_PBE Pt 04Feb2005 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 195.080; ZVAL = 10.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A) ENMAX = 230.283; ENMIN = 172.712 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 358.966 DEXC = 0.000 RMAX = 2.658 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.761 radius for radial grids RDEPT = 2.203 core radius for aug-charge Atomic configuration 16 entries n l j E occ. 1 0 0.50 -78401.1885 2.0000 2 0 0.50 -13770.7750 2.0000 2 1 1.50 -11931.0468 6.0000 3 0 0.50 -3234.7234 2.0000 3 1 1.50 -2699.2216 6.0000 3 2 2.50 -2119.5714 10.0000 4 0 0.50 -695.1528 2.0000 4 1 1.50 -519.6034 6.0000 4 2 2.50 -306.6786 10.0000 4 3 3.50 -70.1041 14.0000 5 0 0.50 -101.7747 2.0000 5 1 1.50 -55.9873 6.0000 5 2 2.50 -6.1423 9.0000 6 0 0.50 -5.6573 1.0000 6 1 1.50 -6.8029 0.0000 5 3 2.50 -1.3606 0.0000 Description l E TYP RCUT TYP RCUT 2 -6.1423404 23 2.500 2 -7.5029230 23 2.500 0 -5.6573207 23 2.500 0 0.7416693 23 2.500 1 -2.7211652 23 2.600 1 20.4087390 23 2.600 3 -1.3605826 23 2.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 6 number of lm-projection operators is LMMAX = 18 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, 0.9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = 0.000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = 0.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 1.123 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids RDEPT = 0.926 core radius for aug-charge Atomic configuration 2 entries n l j E occ. 1 0 0.50 -6.4927 1.0000 2 1 0.50 -3.4015 0.0000 Description l E TYP RCUT TYP RCUT 0 -6.4927494 23 1.100 0 6.8029130 23 1.100 1 -4.0817478 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge Atomic configuration 4 entries n l j E occ. 1 0 0.50 -514.6923 2.0000 2 0 0.50 -23.9615 2.0000 2 1 0.50 -9.0305 4.0000 3 2 1.50 -9.5241 0.0000 Description l E TYP RCUT TYP RCUT 0 -23.9615318 23 1.200 0 -9.5240782 23 1.200 1 -9.0304911 23 1.520 1 8.1634956 23 1.520 2 -9.5240782 7 1.500 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE S 06Sep2000 VRHFIN =S : s2p4 LEXCH = PE EATOM = 276.8230 eV, 20.3459 Ry TITEL = PAW_PBE S 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 32.066; ZVAL = 6.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) ENMAX = 258.689; ENMIN = 194.016 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 335.092 DEXC = 0.000 RMAX = 1.942 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.954 radius for radial grids RDEPT = 1.744 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -2405.8406 2.0000 2 0 0.50 -211.7007 2.0000 2 1 1.50 -156.4958 6.0000 3 0 0.50 -17.2562 2.0000 3 1 0.50 -7.0085 4.0000 3 2 1.50 -6.8029 0.0000 Description l E TYP RCUT TYP RCUT 0 -17.2561641 23 1.900 0 -15.8743224 23 1.900 1 -7.0085400 23 1.900 1 -2.7779785 23 1.900 2 -6.8029130 23 1.900 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE Pt 04Feb2005 : energy of atom 1 EATOM= -729.1176 kinetic energy error for atom= 0.0056 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 4 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80 19 2.80 2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80 19 2.80 3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80 19 2.80 4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 3 2.77 8 2.77 9 2.77 32 2.80 23 2.80 26 2.80 5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80 20 2.81 6 0.914 0.165 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80 24 2.82 7 0.664 0.415 1.000- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 18 2.80 29 2.80 8 0.164 0.165 0.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.79 24 2.80 22 2.81 9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 30 2.80 28 2.80 10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 28 2.79 17 2.80 20 2.81 11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 9 2.77 13 2.77 2 2.77 21 2.80 30 2.80 17 2.80 12 0.164 0.665 0.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.80 27 2.80 13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80 31 2.81 14 0.414 0.415 0.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80 27 2.80 15 0.414 0.165 0.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80 22 2.81 16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.80 20 2.80 22 2.81 17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 36 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77 10 2.80 1 2.80 11 2.80 18 0.748 0.498 0.079- 36 2.76 41 2.77 17 2.77 44 2.77 29 2.77 24 2.77 19 2.77 25 2.77 20 2.77 5 2.79 1 2.80 7 2.80 19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 17 2.77 21 2.77 25 2.77 18 2.77 23 2.77 3 2.80 1 2.80 2 2.80 20 0.998 0.498 0.079- 36 2.76 24 2.76 22 2.76 34 2.76 27 2.77 28 2.77 18 2.77 17 2.77 35 2.79 16 2.80 5 2.81 10 2.81 21 0.498 0.998 0.079- 39 2.76 37 2.77 23 2.77 38 2.77 19 2.77 31 2.77 30 2.77 17 2.77 22 2.78 15 2.80 2 2.80 11 2.80 22 0.248 0.249 0.079- 33 2.76 24 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78 35 2.78 16 2.81 8 2.81 15 2.81 23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77 26 2.77 8 2.79 2 2.80 4 2.80 24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78 35 2.79 8 2.80 5 2.80 6 2.82 25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77 27 2.77 14 2.80 3 2.80 7 2.80 26 0.248 0.748 0.079- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77 27 2.77 12 2.80 3 2.80 4 2.80 27 0.248 0.498 0.079- 43 2.76 22 2.76 20 2.77 34 2.77 31 2.77 28 2.77 33 2.77 25 2.77 26 2.77 16 2.80 14 2.80 12 2.80 28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 34 2.77 26 2.77 30 2.78 32 2.78 12 2.79 10 2.79 9 2.80 29 0.748 0.248 0.079- 42 2.75 44 2.76 32 2.77 48 2.77 18 2.77 30 2.77 25 2.77 31 2.78 24 2.78 6 2.80 13 2.80 7 2.80 30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78 28 2.78 9 2.80 13 2.80 11 2.80 31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 25 2.77 33 2.77 30 2.78 29 2.78 15 2.80 14 2.80 13 2.81 32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78 24 2.78 6 2.80 9 2.80 4 2.80 33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 39 2.77 31 2.77 37 2.78 43 2.78 42 2.78 50 2.80 51 2.83 34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.77 33 2.77 28 2.77 40 2.77 43 2.78 47 2.78 36 2.78 53 2.78 55 2.79 51 2.83 35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 46 2.79 20 2.79 44 2.79 24 2.79 51 2.80 36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78 40 2.78 55 2.78 64 2.80 58 2.80 37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.78 33 2.78 50 2.79 56 2.80 52 2.81 38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78 41 2.78 56 2.80 61 2.80 64 2.80 39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77 37 2.78 50 2.79 57 2.79 61 2.80 40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77 36 2.78 55 2.79 56 2.80 54 2.80 41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.78 38 2.78 64 2.79 60 2.80 62 2.81 42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77 43 2.78 33 2.78 60 2.81 52 2.82 43 0.332 0.582 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78 42 2.78 33 2.78 53 2.78 62 2.82 44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77 35 2.79 58 2.79 60 2.80 59 2.80 45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78 41 2.78 63 2.79 61 2.80 62 2.82 46 0.081 0.082 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77 35 2.79 57 2.79 59 2.80 63 2.80 47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.76 40 2.77 46 2.77 45 2.77 53 2.77 34 2.78 43 2.78 54 2.80 63 2.80 48 0.831 0.081 0.157- 47 2.76 42 2.76 30 2.77 40 2.77 32 2.77 44 2.77 29 2.77 37 2.77 46 2.77 59 2.79 52 2.80 54 2.80 49 0.417 0.413 0.234- 66 2.71 42 2.75 33 2.75 65 2.75 60 2.76 43 2.77 52 2.77 62 2.78 50 2.79 51 2.80 53 2.80 50 0.416 0.162 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80 51 2.80 51 0.164 0.416 0.238- 67 2.78 55 2.78 58 2.78 53 2.79 49 2.80 57 2.80 35 2.80 50 2.80 34 2.83 33 2.83 52 0.666 0.163 0.236- 54 2.76 59 2.77 49 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.81 42 2.82 53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.77 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80 49 2.80 54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80 47 2.80 55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79 53 2.80 56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.80 40 2.80 37 2.80 57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 58 2.79 46 2.79 39 2.79 51 2.80 58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.78 55 2.79 44 2.79 57 2.79 36 2.80 59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80 44 2.80 60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80 42 2.81 61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.76 57 2.77 63 2.77 56 2.77 45 2.80 38 2.80 39 2.80 62 0.416 0.664 0.236- 64 2.76 61 2.76 66 2.76 53 2.77 63 2.77 60 2.77 49 2.78 41 2.81 45 2.82 43 2.82 63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80 46 2.80 64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80 38 2.80 65 0.501 0.369 0.324- 69 0.97 66 1.55 67 2.40 49 2.75 66 0.418 0.528 0.316- 69 0.98 65 1.55 67 2.32 49 2.71 62 2.76 67 0.255 0.456 0.322- 70 1.00 68 1.57 66 2.32 65 2.40 51 2.78 68 0.094 0.562 0.321- 70 0.98 67 1.57 69 0.407 0.448 0.324- 65 0.97 66 0.98 70 0.163 0.463 0.317- 68 0.98 67 1.00 71 0.559 0.450 0.399- 72 0.305 0.574 0.411- 73 0.434 0.444 0.410- IMPORTANT INFORMATION: All symmetrisations will be switched off! NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1. ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3092.6662 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 position of ions in fractional coordinates (direct lattice) 0.664192760 0.665273210 0.999936790 0.414411800 0.915028800 0.999870780 0.414379860 0.665276270 0.999978710 0.164319700 0.915226780 0.999786950 0.914415860 0.415046430 0.000043350 0.914295200 0.165187200 0.999861040 0.664414530 0.415092120 0.999826660 0.164247680 0.165285410 0.000025040 0.914244920 0.915318020 0.999884880 0.914208390 0.665254650 0.999992060 0.664333730 0.915165980 0.999847480 0.164346950 0.665257540 0.000019640 0.664516370 0.165063860 0.999871320 0.414418680 0.415130950 0.000006840 0.414397620 0.165063410 0.000016510 0.164300750 0.415131810 0.999946340 0.747836070 0.748132140 0.078970870 0.747925360 0.498345310 0.078924160 0.497821790 0.748300220 0.079147600 0.998297150 0.498033280 0.079326640 0.497636070 0.998336950 0.078956600 0.247541760 0.248866800 0.079378130 0.247879460 0.998527510 0.078852790 0.998479170 0.248928250 0.079340490 0.497727730 0.498402830 0.078938410 0.247888920 0.748321090 0.078994000 0.247639120 0.498162080 0.079144580 0.997995050 0.747837440 0.078929930 0.747960740 0.248352880 0.078987090 0.747706770 0.998490770 0.078960180 0.497098770 0.248623890 0.079012350 0.997840150 0.998565400 0.078878420 0.330598360 0.331472480 0.157047630 0.081527880 0.581293150 0.156896980 0.082597650 0.332047940 0.157957600 0.831230510 0.581058330 0.156664560 0.581586720 0.081436110 0.156592340 0.581592900 0.831268640 0.156601650 0.331540590 0.080836260 0.156687070 0.831450780 0.831621220 0.156390330 0.581562720 0.580805890 0.156764920 0.582012970 0.330619020 0.156311730 0.331701080 0.581575380 0.156480640 0.831899960 0.330938400 0.156538320 0.331190470 0.831290560 0.156624670 0.081264210 0.081514840 0.156528090 0.080822480 0.831962960 0.156261650 0.831480620 0.081351880 0.156734210 0.416936550 0.413308820 0.233757620 0.416349330 0.162118140 0.235508350 0.163922470 0.415537800 0.237516530 0.665867560 0.163327690 0.236004100 0.164967770 0.666969040 0.234674930 0.914938010 0.914309570 0.235697530 0.912995590 0.665691070 0.235085260 0.665211940 0.913854580 0.235603970 0.165511830 0.162286280 0.235670510 0.913659400 0.413979120 0.235674880 0.915124540 0.163765250 0.235697210 0.665846390 0.413878500 0.235817500 0.415430410 0.913243670 0.235636730 0.415812310 0.664223240 0.236277830 0.165385170 0.913849270 0.235586530 0.664707300 0.663896300 0.235718610 0.501099200 0.368781070 0.324323330 0.418076380 0.527981210 0.316088700 0.254837420 0.455677600 0.322131210 0.094091970 0.561974610 0.320622090 0.406802390 0.448338560 0.324323240 0.162771490 0.462769190 0.316818350 0.558773060 0.449848380 0.399433230 0.304715150 0.574345020 0.410994720 0.433551800 0.444243110 0.410379380 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000 Length of vectors 0.034716665 0.034716665 0.034420552 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 5 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.333333 -0.000000 0.000000 2.000000 0.333333 0.333333 0.000000 2.000000 0.000000 0.333333 0.000000 2.000000 -0.333333 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.030066 -0.017358 0.000000 2.000000 0.030066 0.017358 0.000000 2.000000 0.000000 0.034717 0.000000 2.000000 -0.030066 0.052075 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 73 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 995328 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123 dimension x,y,z NGX = 72 NGY = 72 NGZ = 192 dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384 support grid NGXF= 288 NGYF= 288 NGZF= 768 ions per type = 64 4 4 1 NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u. SYSTEM = 1 POSCAR = No title Startparameter for this run: NWRITE = 2 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 2 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 Ionic relaxation EDIFFG = -.1E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 0 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.1000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 195.08 1.00 16.00 32.07 Ionic Valenz ZVAL = 10.00 1.00 6.00 6.00 Atomic Wigner-Seitz radii RWIGS = 1.30 1.02 0.32 0.73 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 674.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00; METHOD = LEGACY ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 42.37 285.90 Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586 Thomas-Fermi vector in A = 2.116472 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = PE GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field LBONE = F B-component reconstruction in AE one-centre LVGVCALC = T calculate vGv susceptibility LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0 Random number generation: RANDOM_GENERATOR = DEFAULT PCG_SEED = not used -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 111 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 length of vectors 11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.03006551 -0.01735833 0.00000000 0.222 0.03006551 0.01735833 0.00000000 0.222 0.00000000 0.03471666 0.00000000 0.222 -0.03006551 0.05207500 0.00000000 0.222 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.111 0.33333333 -0.00000000 0.00000000 0.222 0.33333333 0.33333333 0.00000000 0.222 0.00000000 0.33333333 0.00000000 0.222 -0.33333333 0.33333333 0.00000000 0.222 position of ions in fractional coordinates (direct lattice) 0.66419276 0.66527321 0.99993679 0.41441180 0.91502880 0.99987078 0.41437986 0.66527627 0.99997871 0.16431970 0.91522678 0.99978695 0.91441586 0.41504643 0.00004335 0.91429520 0.16518720 0.99986104 0.66441453 0.41509212 0.99982666 0.16424768 0.16528541 0.00002504 0.91424492 0.91531802 0.99988488 0.91420839 0.66525465 0.99999206 0.66433373 0.91516598 0.99984748 0.16434695 0.66525754 0.00001964 0.66451637 0.16506386 0.99987132 0.41441868 0.41513095 0.00000684 0.41439762 0.16506341 0.00001651 0.16430075 0.41513181 0.99994634 0.74783607 0.74813214 0.07897087 0.74792536 0.49834531 0.07892416 0.49782179 0.74830022 0.07914760 0.99829715 0.49803328 0.07932664 0.49763607 0.99833695 0.07895660 0.24754176 0.24886680 0.07937813 0.24787946 0.99852751 0.07885279 0.99847917 0.24892825 0.07934049 0.49772773 0.49840283 0.07893841 0.24788892 0.74832109 0.07899400 0.24763912 0.49816208 0.07914458 0.99799505 0.74783744 0.07892993 0.74796074 0.24835288 0.07898709 0.74770677 0.99849077 0.07896018 0.49709877 0.24862389 0.07901235 0.99784015 0.99856540 0.07887842 0.33059836 0.33147248 0.15704763 0.08152788 0.58129315 0.15689698 0.08259765 0.33204794 0.15795760 0.83123051 0.58105833 0.15666456 0.58158672 0.08143611 0.15659234 0.58159290 0.83126864 0.15660165 0.33154059 0.08083626 0.15668707 0.83145078 0.83162122 0.15639033 0.58156272 0.58080589 0.15676492 0.58201297 0.33061902 0.15631173 0.33170108 0.58157538 0.15648064 0.83189996 0.33093840 0.15653832 0.33119047 0.83129056 0.15662467 0.08126421 0.08151484 0.15652809 0.08082248 0.83196296 0.15626165 0.83148062 0.08135188 0.15673421 0.41693655 0.41330882 0.23375762 0.41634933 0.16211814 0.23550835 0.16392247 0.41553780 0.23751653 0.66586756 0.16332769 0.23600410 0.16496777 0.66696904 0.23467493 0.91493801 0.91430957 0.23569753 0.91299559 0.66569107 0.23508526 0.66521194 0.91385458 0.23560397 0.16551183 0.16228628 0.23567051 0.91365940 0.41397912 0.23567488 0.91512454 0.16376525 0.23569721 0.66584639 0.41387850 0.23581750 0.41543041 0.91324367 0.23563673 0.41581231 0.66422324 0.23627783 0.16538517 0.91384927 0.23558653 0.66470730 0.66389630 0.23571861 0.50109920 0.36878107 0.32432333 0.41807638 0.52798121 0.31608870 0.25483742 0.45567760 0.32213121 0.09409197 0.56197461 0.32062209 0.40680239 0.44833856 0.32432324 0.16277149 0.46276919 0.31681835 0.55877306 0.44984838 0.39943323 0.30471515 0.57434502 0.41099472 0.43355180 0.44424311 0.41037938 position of ions in cartesian coordinates (Angst): 11.05174705 6.38764521 29.05057433 9.66695816 8.78568270 29.04865658 8.28211346 6.38767459 29.05179220 6.89530964 8.78758361 29.04622111 12.43882588 3.98508357 0.00125942 11.05240606 1.58605098 29.04837361 9.66733950 3.98552227 29.04737479 2.73724890 1.58699395 0.00072747 15.21016108 8.78845965 29.04906622 13.82354236 6.38746700 29.05218005 12.43857797 8.78699984 29.04797966 5.50991985 6.38749475 0.00057059 8.28244951 1.58486673 29.04867227 6.89587585 3.98589509 0.00019872 5.50940553 1.58486241 0.00047966 4.12284823 3.98590335 29.05085178 12.43841634 7.18321827 2.29429415 11.05472556 4.78488083 2.29293711 9.66746485 7.18483210 2.29942858 13.82884275 4.78188487 2.30463013 11.05147183 9.58556896 2.29387957 4.12405124 2.38950374 2.30612604 8.28350172 9.58739863 2.29086364 12.44995958 2.39009375 2.30503250 8.28112841 4.78543311 2.29335111 6.89659990 7.18503248 2.29496613 5.50708650 4.78312154 2.29934085 15.21027019 7.18038870 2.29310475 9.66929736 2.38456932 2.29476538 13.82483328 9.58704587 2.29398358 6.88951820 2.38717143 2.29549924 16.59845067 9.58776244 2.29160826 5.50281186 3.18264521 4.56261225 4.12626076 5.58130757 4.55823551 2.75644291 3.18817052 4.58904907 12.43683687 5.57905294 4.55148314 6.89943058 0.78191181 4.54938498 11.05615801 7.98145644 4.54965546 4.12386899 0.77615233 4.55213711 13.82826176 7.98484175 4.54351610 9.66739575 5.57662913 4.55439884 8.28548929 3.17445069 4.54123258 6.90147045 5.58401741 4.54613982 11.05773174 3.17751723 4.54781557 8.28009291 7.98166690 4.55032424 1.35284156 0.78266774 4.54751836 5.50801555 7.98812298 4.53977764 9.66951224 0.78110307 4.55350664 6.91369034 3.96839984 6.79122239 5.51471699 1.55658329 6.84208531 4.12090487 3.98980148 6.90042778 8.28780565 1.56819683 6.85648805 5.52629043 6.40392778 6.81787245 15.21225501 8.77877698 6.84758145 13.81251544 6.39165731 6.82979353 12.44104492 8.77440838 6.84486331 2.73463888 1.55819769 6.84679645 12.42452250 3.97483576 6.84692341 11.05371836 1.57239807 6.84757215 9.67648675 3.97386965 6.85106687 9.66835561 8.76854270 6.84581506 8.29215747 6.37756388 6.86444056 6.89948624 8.77435740 6.84435663 11.04981887 6.37442476 6.84819387 7.59995585 3.54086501 9.42237459 7.56200815 5.06943102 9.18313874 5.35138276 4.37520525 9.35868822 4.15846621 5.39581990 9.31484465 6.99551953 4.30473918 9.42237198 4.36996890 4.44329541 9.20433683 8.68877270 4.31923577 11.60449826 6.56219902 5.51459485 11.94038741 7.26938463 4.26541657 11.92251030 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231 k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149 k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149 k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149 k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196 maximum and minimum number of plane-waves per node : 3542 3485 maximum number of plane-waves: 56231 maximum index in each direction: IXMAX= 18 IYMAX= 18 IZMAX= 47 IXMIN= -18 IYMIN= -18 IZMIN= -47 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 80 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them NGZ is ok and might be reduce to 192 parallel 3D FFT for wavefunctions: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 37 NGY = 37 NGZ = 95 (NGX =144 NGY =144 NGZ =384) gives a total of 130055 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 674.0000000 magnetization 73.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 4705 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.122 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 --------------------------------------- Ionic step 1 ------------------------------------------- --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9000 total energy-change (2. order) : 0.4221196E+04 (-0.2538362E+05) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.525569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010574 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165156 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401403.21026656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67940909 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00289374 eigenvalues EBANDS = 2463.22635595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4221.19643698 eV energy without entropy = 4221.19933071 energy(sigma->0) = 4221.19740155 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11000 total energy-change (2. order) :-0.4325483E+04 (-0.3930525E+04) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.525569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010574 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165156 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401403.21026656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67940909 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = -0.00223367 eigenvalues EBANDS = -1862.25732662 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -104.28658552 eV energy without entropy = -104.28435185 energy(sigma->0) = -104.28584097 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10224 total energy-change (2. order) :-0.3228929E+03 (-0.3016077E+03) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.525569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010574 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165156 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401403.21026656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67940909 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01218219 eigenvalues EBANDS = -2185.16466712 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -427.17951016 eV energy without entropy = -427.19169235 energy(sigma->0) = -427.18357089 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10904 total energy-change (2. order) :-0.8532522E+01 (-0.8436098E+01) number of electron 674.0000000 magnetization 73.0000000 augmentation part 674.0000000 magnetization 73.0000000 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.525569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010574 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165156 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401403.21026656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67940909 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01341707 eigenvalues EBANDS = -2193.69842437 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.71203254 eV energy without entropy = -435.72544961 energy(sigma->0) = -435.71650489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11264 total energy-change (2. order) :-0.2730662E+00 (-0.2724251E+00) number of electron 674.0000008 magnetization 69.8782943 augmentation part 188.3846978 magnetization 53.6151306 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem Tr[quadrupol] -14415.525569 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.010574 eV (added to PSCEN) Broyden mixing: rms(total) = 0.99849E+01 rms(broyden)= 0.99845E+01 rms(prec ) = 0.10059E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1353.64165156 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401403.21026656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.67940909 PAW double counting = 46157.16863514 -44351.31671144 entropy T*S EENTRO = 0.01343744 eigenvalues EBANDS = -2193.97151091 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.98509870 eV energy without entropy = -435.99853615 energy(sigma->0) = -435.98957785 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9715 total energy-change (2. order) : 0.4870186E+02 (-0.1103649E+02) number of electron 674.0000008 magnetization 66.9748804 augmentation part 199.2687535 magnetization 49.8485203 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.701896 electrons x Angstroem Tr[quadrupol] -14402.910164 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014413 eV added-field ion interaction 33.386434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71125E+01 rms(broyden)= 0.71119E+01 rms(prec ) = 0.75335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1387.02424618 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400556.53729821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36146674 PAW double counting = 52101.75021190 -50393.66088238 entropy T*S EENTRO = 0.01211639 eigenvalues EBANDS = -2940.24335429 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.28323669 eV energy without entropy = -387.29535309 energy(sigma->0) = -387.28727549 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11012 total energy-change (2. order) :-0.3394825E+03 (-0.3599375E+02) number of electron 674.0000008 magnetization 65.3163869 augmentation part 183.2959430 magnetization 47.9592414 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -5.698972 electrons x Angstroem Tr[quadrupol] -14415.998061 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.950159 eV added-field ion interaction -220.067124 eV (added to PSCEN) Broyden mixing: rms(total) = 0.13880E+02 rms(broyden)= 0.13880E+02 rms(prec ) = 0.18353E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6476 1.1197 0.1754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1132.63494191 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401410.78140810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.42451574 PAW double counting = 56345.85478147 -54673.65049891 entropy T*S EENTRO = -0.01086591 eigenvalues EBANDS = -2126.24744343 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -726.76572026 eV energy without entropy = -726.75485435 energy(sigma->0) = -726.76209829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10154 total energy-change (2. order) : 0.2232011E+03 (-0.1139274E+02) number of electron 674.0000008 magnetization 62.6491117 augmentation part 196.7027448 magnetization 50.4287663 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 3.055686 electrons x Angstroem Tr[quadrupol] -14418.894056 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.273162 eV added-field ion interaction 117.996005 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91125E+01 rms(broyden)= 0.91122E+01 rms(prec ) = 0.10522E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6531 1.4475 0.3511 0.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1471.37506844 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401084.49401929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.02271335 PAW double counting = 58408.63745823 -56761.80567489 entropy T*S EENTRO = -0.01370051 eigenvalues EBANDS = -2543.29676775 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -503.56466545 eV energy without entropy = -503.55096494 energy(sigma->0) = -503.56009862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10243 total energy-change (2. order) : 0.1011206E+03 (-0.6814839E+01) number of electron 674.0000009 magnetization 60.4905030 augmentation part 201.6289969 magnetization 47.6911012 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.428533 electrons x Angstroem Tr[quadrupol] -14395.884006 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005372 eV added-field ion interaction 19.105064 eV (added to PSCEN) Broyden mixing: rms(total) = 0.51175E+01 rms(broyden)= 0.51174E+01 rms(prec ) = 0.64414E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7115 1.7381 0.5617 0.4204 0.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.75191666 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400453.60424769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.38291500 PAW double counting = 61013.62312453 -59394.63972820 entropy T*S EENTRO = 0.01346069 eigenvalues EBANDS = -2950.98172210 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.44402415 eV energy without entropy = -402.45748484 energy(sigma->0) = -402.44851105 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10209 total energy-change (2. order) : 0.5633768E+01 (-0.4134318E+01) number of electron 674.0000009 magnetization 58.8990819 augmentation part 200.3526090 magnetization 44.2293119 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -1.663068 electrons x Angstroem Tr[quadrupol] -14412.140772 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.080914 eV added-field ion interaction -74.143701 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46485E+01 rms(broyden)= 0.46479E+01 rms(prec ) = 0.65801E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6895 1.8900 0.6900 0.3687 0.3687 0.1303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1279.42761089 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400920.71136976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.83759782 PAW double counting = 61422.73592707 -59796.38360461 entropy T*S EENTRO = -0.02468559 eigenvalues EBANDS = -2392.70198864 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -396.81025584 eV energy without entropy = -396.78557025 energy(sigma->0) = -396.80202731 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10305 total energy-change (2. order) : 0.4989991E+01 (-0.2447280E+01) number of electron 674.0000008 magnetization 56.7939839 augmentation part 199.8514097 magnetization 40.4335729 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 0.141107 electrons x Angstroem Tr[quadrupol] -14425.825456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000583 eV added-field ion interaction 5.869891 eV (added to PSCEN) Broyden mixing: rms(total) = 0.47517E+01 rms(broyden)= 0.47514E+01 rms(prec ) = 0.62475E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6912 2.2260 0.7802 0.4122 0.4122 0.1355 0.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1359.52153402 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401173.61808346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83133793 PAW double counting = 61839.33704800 -60213.68255677 entropy T*S EENTRO = -0.00855128 eigenvalues EBANDS = -2217.21125033 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -391.82026491 eV energy without entropy = -391.81171363 energy(sigma->0) = -391.81741448 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9960 total energy-change (2. order) : 0.1330802E+02 (-0.8131442E+00) number of electron 674.0000008 magnetization 56.0123981 augmentation part 200.3943172 magnetization 41.0591020 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.728798 electrons x Angstroem Tr[quadrupol] -14418.909036 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.015539 eV added-field ion interaction 32.491611 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30060E+01 rms(broyden)= 0.30056E+01 rms(prec ) = 0.37526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6444 2.0451 0.7031 0.7031 0.3522 0.3522 0.1330 0.2224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1386.12829790 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401020.88369799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.66612526 PAW double counting = 62730.47559710 -61115.36042897 entropy T*S EENTRO = 0.00425990 eigenvalues EBANDS = -2370.55265433 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -378.51224416 eV energy without entropy = -378.51650406 energy(sigma->0) = -378.51366413 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10080 total energy-change (2. order) : 0.2845223E+01 (-0.2632472E+00) number of electron 674.0000008 magnetization 55.3778997 augmentation part 200.8861563 magnetization 39.3845708 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 0.756915 electrons x Angstroem Tr[quadrupol] -14415.120168 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.016761 eV added-field ion interaction 24.711758 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25375E+01 rms(broyden)= 0.25374E+01 rms(prec ) = 0.33297E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5916 2.0595 0.5962 0.5962 0.3937 0.3937 0.3682 0.1338 0.1914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1378.34722244 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400935.32238562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52642755 PAW double counting = 62285.54913726 -60666.64755585 entropy T*S EENTRO = -0.00049681 eigenvalues EBANDS = -2450.12962683 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -375.66702090 eV energy without entropy = -375.66652408 energy(sigma->0) = -375.66685529 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10186 total energy-change (2. order) : 0.1238744E+01 (-0.1257382E+00) number of electron 674.0000008 magnetization 54.2687408 augmentation part 200.9793499 magnetization 38.7026182 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 0.709961 electrons x Angstroem Tr[quadrupol] -14412.315784 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014746 eV added-field ion interaction 18.942277 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17057E+01 rms(broyden)= 0.17056E+01 rms(prec ) = 0.20914E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5796 2.0936 0.6042 0.6042 0.6027 0.3775 0.3775 0.1334 0.2116 0.2116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1372.57975672 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400883.48336413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.59139520 PAW double counting = 62293.04089424 -60674.16764581 entropy T*S EENTRO = -0.01202236 eigenvalues EBANDS = -2492.98754808 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -374.42827725 eV energy without entropy = -374.41625488 energy(sigma->0) = -374.42426979 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10385 total energy-change (2. order) :-0.1832022E+01 (-0.9458832E-01) number of electron 674.0000008 magnetization 52.3549330 augmentation part 201.0124982 magnetization 36.4751937 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.664347 electrons x Angstroem Tr[quadrupol] -14409.119600 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012912 eV added-field ion interaction 15.743116 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11077E+01 rms(broyden)= 0.11076E+01 rms(prec ) = 0.11473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6095 2.0819 0.7034 0.7034 0.6807 0.6807 0.3549 0.3549 0.1335 0.2137 0.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1369.38242910 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400824.25691008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.76078257 PAW double counting = 62420.49721997 -60802.86908265 entropy T*S EENTRO = -0.00722446 eigenvalues EBANDS = -2546.77777031 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -376.26029890 eV energy without entropy = -376.25307443 energy(sigma->0) = -376.25789074 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10746 total energy-change (2. order) :-0.6071588E+01 (-0.1193032E+00) number of electron 674.0000008 magnetization 50.0255555 augmentation part 200.9393255 magnetization 34.8703480 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.643480 electrons x Angstroem Tr[quadrupol] -14408.192488 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012114 eV added-field ion interaction 15.248622 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14385E+01 rms(broyden)= 0.14385E+01 rms(prec ) = 0.17198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6342 1.9165 0.9581 0.9581 0.7703 0.7703 0.3491 0.3491 0.3742 0.1335 0.2117 0.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1368.88873339 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400821.07531426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.34079413 PAW double counting = 62396.40515785 -60778.05414280 entropy T*S EENTRO = -0.01791121 eigenvalues EBANDS = -2552.82946072 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.33188664 eV energy without entropy = -382.31397543 energy(sigma->0) = -382.32591624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10991 total energy-change (2. order) :-0.4015017E+01 (-0.1353697E+00) number of electron 674.0000008 magnetization 47.5246912 augmentation part 200.6350739 magnetization 32.1293436 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.519117 electrons x Angstroem Tr[quadrupol] -14409.641244 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007884 eV added-field ion interaction 12.301566 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12068E+01 rms(broyden)= 0.12068E+01 rms(prec ) = 0.15052E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6595 1.7076 1.7076 0.7304 0.7304 0.8647 0.7024 0.3535 0.3535 0.1335 0.2412 0.2063 0.1827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1365.94590721 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400872.87116833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.05082382 PAW double counting = 62243.41308833 -60622.35205040 entropy T*S EENTRO = -0.01199072 eigenvalues EBANDS = -2502.53177007 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.34690318 eV energy without entropy = -386.33491246 energy(sigma->0) = -386.34290627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11142 total energy-change (2. order) :-0.4240839E+01 (-0.1311091E+00) number of electron 674.0000008 magnetization 44.9146811 augmentation part 200.3700743 magnetization 30.0951981 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.432761 electrons x Angstroem Tr[quadrupol] -14411.175910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005479 eV added-field ion interaction 10.255181 eV (added to PSCEN) Broyden mixing: rms(total) = 0.96200E+00 rms(broyden)= 0.96198E+00 rms(prec ) = 0.11958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6761 1.9468 1.9468 0.7049 0.7049 0.8399 0.8399 0.3581 0.3581 0.3423 0.1335 0.2249 0.2097 0.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.90192771 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400919.56734716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 360.12686942 PAW double counting = 62206.88242754 -60584.55404305 entropy T*S EENTRO = -0.01337587 eigenvalues EBANDS = -2456.37445786 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -390.58774229 eV energy without entropy = -390.57436643 energy(sigma->0) = -390.58328367 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10968 total energy-change (2. order) :-0.3800264E+01 (-0.9490568E-01) number of electron 674.0000008 magnetization 42.1315124 augmentation part 200.3166678 magnetization 28.0893425 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 0.398232 electrons x Angstroem Tr[quadrupol] -14411.839482 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004640 eV added-field ion interaction 9.436955 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84216E+00 rms(broyden)= 0.84215E+00 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6932 2.0640 2.0640 0.7411 0.7411 0.8763 0.8763 0.5582 0.3600 0.3600 0.3184 0.1335 0.2248 0.2059 0.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1363.08454070 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400935.58359363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 357.42974994 PAW double counting = 62222.00576454 -60599.78254915 entropy T*S EENTRO = -0.01324372 eigenvalues EBANDS = -2440.53893233 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -394.38800668 eV energy without entropy = -394.37476296 energy(sigma->0) = -394.38359210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11213 total energy-change (2. order) :-0.2896909E+01 (-0.8332254E-01) number of electron 674.0000008 magnetization 38.1583157 augmentation part 200.3821333 magnetization 25.1813485 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 0.405213 electrons x Angstroem Tr[quadrupol] -14412.387341 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.004804 eV added-field ion interaction 18.065419 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86166E+00 rms(broyden)= 0.86165E+00 rms(prec ) = 0.10770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7125 2.2164 2.2164 0.9628 0.9628 0.7845 0.7845 0.6006 0.3562 0.3562 0.4181 0.1335 0.2883 0.2177 0.2082 0.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.71284029 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400935.18632645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 355.46512993 PAW double counting = 62222.16818079 -60600.55712867 entropy T*S EENTRO = -0.01242193 eigenvalues EBANDS = -2449.88544653 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -397.28491561 eV energy without entropy = -397.27249368 energy(sigma->0) = -397.28077497 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11923 total energy-change (2. order) :-0.3297282E+01 (-0.1372455E+00) number of electron 674.0000008 magnetization 34.8067983 augmentation part 200.4669714 magnetization 23.2460954 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 0.344418 electrons x Angstroem Tr[quadrupol] -14413.228204 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003470 eV added-field ion interaction 17.410255 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91657E+00 rms(broyden)= 0.91656E+00 rms(prec ) = 0.11540E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7361 2.6416 2.2379 1.0694 1.0694 0.7634 0.7634 0.6051 0.6051 0.3562 0.3562 0.3339 0.1335 0.1810 0.2050 0.2227 0.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1371.05901025 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400942.07867514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 353.33722495 PAW double counting = 62174.83554508 -60553.55994494 entropy T*S EENTRO = -0.01159083 eigenvalues EBANDS = -2443.17402367 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -400.58219731 eV energy without entropy = -400.57060648 energy(sigma->0) = -400.57833370 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11657 total energy-change (2. order) :-0.2340313E+01 (-0.9458162E-01) number of electron 674.0000008 magnetization 30.4712731 augmentation part 200.3677929 magnetization 20.2340839 DIPCOR: dipole corrections for dipol direction 3 min pos 261, dipolmoment 0.000000 0.000000 0.252911 electrons x Angstroem Tr[quadrupol] -14414.463530 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001871 eV added-field ion interaction 13.539151 eV (added to PSCEN) Broyden mixing: rms(total) = 0.86799E+00 rms(broyden)= 0.86798E+00 rms(prec ) = 0.10958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8055 3.4240 2.4177 1.3216 1.3216 0.7263 0.7263 0.7005 0.7005 0.3574 0.3574 0.4145 0.1335 0.2877 0.2249 0.2056 0.1807 0.1927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1367.18950535 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400966.09333282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 351.77711388 PAW double counting = 62107.03488100 -60485.44562879 entropy T*S EENTRO = -0.02132835 eigenvalues EBANDS = -2416.37397714 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -402.92250988 eV energy without entropy = -402.90118154 energy(sigma->0) = -402.91540044 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12301 total energy-change (2. order) :-0.2980183E+01 (-0.1332264E+00) number of electron 674.0000008 magnetization 28.0888068 augmentation part 200.1261980 magnetization 19.8652219 DIPCOR: dipole corrections for dipol direction 3 min pos 259, dipolmoment 0.000000 0.000000 0.049775 electrons x Angstroem Tr[quadrupol] -14416.694149 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000072 eV added-field ion interaction 2.367596 eV (added to PSCEN) Broyden mixing: rms(total) = 0.80218E+00 rms(broyden)= 0.80217E+00 rms(prec ) = 0.10123E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7997 3.6787 2.4942 1.3927 1.3927 0.7253 0.7253 0.7026 0.7026 0.4361 0.3576 0.3576 0.2841 0.1335 0.2347 0.2036 0.2036 0.1825 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1356.01974878 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401016.96367055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 349.66216873 PAW double counting = 61978.36896701 -60355.74757321 entropy T*S EENTRO = -0.02721388 eigenvalues EBANDS = -2356.22537664 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -405.90269279 eV energy without entropy = -405.87547891 energy(sigma->0) = -405.89362150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11255 total energy-change (2. order) :-0.1363270E+01 (-0.3300685E-01) number of electron 674.0000008 magnetization 27.2605287 augmentation part 200.0401046 magnetization 20.1899025 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.068440 electrons x Angstroem Tr[quadrupol] -14418.046135 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000137 eV added-field ion interaction -3.051221 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75466E+00 rms(broyden)= 0.75465E+00 rms(prec ) = 0.94410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7644 3.6606 2.4832 1.3865 1.3865 0.7264 0.7264 0.7033 0.7033 0.4412 0.3575 0.3575 0.1335 0.2837 0.2576 0.2124 0.2124 0.1812 0.1897 0.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.60086768 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401041.83685611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.55132207 PAW double counting = 61917.84844609 -60294.94422800 entropy T*S EENTRO = -0.02290027 eigenvalues EBANDS = -2326.47287127 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.26596284 eV energy without entropy = -407.24306256 energy(sigma->0) = -407.25832941 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10581 total energy-change (2. order) :-0.3452631E+00 (-0.5595184E-02) number of electron 674.0000008 magnetization 25.8013079 augmentation part 200.0283670 magnetization 19.1006016 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.105857 electrons x Angstroem Tr[quadrupol] -14418.511095 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000328 eV added-field ion interaction -4.719388 eV (added to PSCEN) Broyden mixing: rms(total) = 0.73352E+00 rms(broyden)= 0.73351E+00 rms(prec ) = 0.91394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7551 3.6898 2.4889 1.3869 1.3869 0.7236 0.7236 0.7030 0.7030 0.3395 0.3395 0.4319 0.3574 0.3574 0.1335 0.2864 0.2536 0.2177 0.2085 0.1811 0.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1348.93250929 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401048.61835115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 348.26014427 PAW double counting = 61900.58022541 -60277.65285621 entropy T*S EENTRO = -0.02088069 eigenvalues EBANDS = -2318.10227387 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -407.61122598 eV energy without entropy = -407.59034529 energy(sigma->0) = -407.60426575 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11234 total energy-change (2. order) :-0.7084257E+00 (-0.9830988E-02) number of electron 674.0000008 magnetization 23.5550911 augmentation part 200.0126979 magnetization 17.5064952 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.164571 electrons x Angstroem Tr[quadrupol] -14419.247421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000792 eV added-field ion interaction -7.336962 eV (added to PSCEN) Broyden mixing: rms(total) = 0.71409E+00 rms(broyden)= 0.71409E+00 rms(prec ) = 0.88048E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7758 3.7854 2.4801 1.3811 1.3811 0.7732 0.7732 0.7275 0.7275 0.7028 0.7028 0.4460 0.3574 0.3574 0.1335 0.2915 0.2915 0.2200 0.2082 0.1918 0.1817 0.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.31447137 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401058.26702610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 347.64099120 PAW double counting = 61872.98973950 -60250.04784042 entropy T*S EENTRO = -0.01828452 eigenvalues EBANDS = -2305.94195969 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -408.31965167 eV energy without entropy = -408.30136715 energy(sigma->0) = -408.31355683 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12081 total energy-change (2. order) :-0.1023983E+01 (-0.1610817E-01) number of electron 674.0000008 magnetization 20.0617786 augmentation part 199.9943064 magnetization 15.0173535 DIPCOR: dipole corrections for dipol direction 3 min pos 258, dipolmoment 0.000000 0.000000 -0.244349 electrons x Angstroem Tr[quadrupol] -14420.271910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001747 eV added-field ion interaction -10.893679 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68819E+00 rms(broyden)= 0.68818E+00 rms(prec ) = 0.83754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8219 4.0077 2.4983 1.3938 1.3938 1.3597 1.3597 0.7391 0.7391 0.7011 0.7011 0.5050 0.3573 0.3573 0.3300 0.1335 0.2925 0.2320 0.2283 0.2060 0.1896 0.1806 0.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1342.75679931 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401070.40507186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 346.73279700 PAW double counting = 61837.90040678 -60214.98078836 entropy T*S EENTRO = -0.01643845 eigenvalues EBANDS = -2290.34159583 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -409.34363444 eV energy without entropy = -409.32719599 energy(sigma->0) = -409.33815496 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12722 total energy-change (2. order) :-0.1208456E+01 (-0.2345632E-01) number of electron 674.0000008 magnetization 15.1252387 augmentation part 199.9747814 magnetization 11.5063031 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.352420 electrons x Angstroem Tr[quadrupol] -14421.623622 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003634 eV added-field ion interaction -13.608798 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66334E+00 rms(broyden)= 0.66334E+00 rms(prec ) = 0.80484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 4.8957 2.4481 2.2211 2.2211 1.2851 1.2851 0.7394 0.7394 0.6980 0.6980 0.4967 0.4967 0.3573 0.3573 0.3981 0.1335 0.2900 0.2507 0.2219 0.2069 0.1810 0.1897 0.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.03979438 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401083.47114040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 345.67865153 PAW double counting = 61788.43416048 -60165.50535647 entropy T*S EENTRO = -0.01103776 eigenvalues EBANDS = -2274.72741871 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -410.55208998 eV energy without entropy = -410.54105222 energy(sigma->0) = -410.54841072 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13232 total energy-change (2. order) :-0.1348351E+01 (-0.2833794E-01) number of electron 674.0000008 magnetization 9.1991195 augmentation part 199.9617049 magnetization 7.0169032 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.484498 electrons x Angstroem Tr[quadrupol] -14423.460432 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.006867 eV added-field ion interaction -17.263438 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60058E+00 rms(broyden)= 0.60058E+00 rms(prec ) = 0.73478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 8.7453 2.3354 2.3354 2.1340 1.2261 1.2261 0.7397 0.7397 0.7823 0.7028 0.7028 0.6150 0.3573 0.3573 0.4019 0.3390 0.1335 0.2902 0.2435 0.2223 0.2069 0.1809 0.1896 0.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.38192017 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401098.29563197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 344.43520180 PAW double counting = 61739.45601076 -60116.58968766 entropy T*S EENTRO = 0.01087212 eigenvalues EBANDS = -2256.30938284 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -411.90044064 eV energy without entropy = -411.91131277 energy(sigma->0) = -411.90406468 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 13664 total energy-change (2. order) :-0.1497704E+01 (-0.3232315E-01) number of electron 674.0000008 magnetization 7.5930954 augmentation part 199.9804740 magnetization 6.3240412 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.596701 electrons x Angstroem Tr[quadrupol] -14425.772045 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010416 eV added-field ion interaction -21.261400 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49964E+00 rms(broyden)= 0.49963E+00 rms(prec ) = 0.56306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 11.2513 2.2187 2.2187 2.0340 1.2736 1.2736 0.7411 0.7411 0.8939 0.7373 0.7373 0.5797 0.5014 0.3573 0.3573 0.3648 0.1335 0.2906 0.2551 0.2327 0.2223 0.2069 0.1809 0.1896 0.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.38040897 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401119.37144584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.97221611 PAW double counting = 61715.85563104 -60093.30255050 entropy T*S EENTRO = 0.00902946 eigenvalues EBANDS = -2230.95169074 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -413.39814452 eV energy without entropy = -413.40717397 energy(sigma->0) = -413.40115434 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12171 total energy-change (2. order) :-0.7515061E+00 (-0.1179426E-01) number of electron 674.0000008 magnetization 5.8880401 augmentation part 199.9858260 magnetization 4.8606994 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.606428 electrons x Angstroem Tr[quadrupol] -14426.690467 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010759 eV added-field ion interaction -17.989287 eV (added to PSCEN) Broyden mixing: rms(total) = 0.38052E+00 rms(broyden)= 0.38051E+00 rms(prec ) = 0.40727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 14.1488 2.1211 2.1211 1.9723 1.4198 1.4198 0.7422 0.7422 0.8731 0.8731 0.6778 0.6778 0.6152 0.3573 0.3573 0.3749 0.3255 0.1335 0.2895 0.2451 0.2222 0.2069 0.1895 0.1809 0.1696 0.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1335.65217987 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401126.36990170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.22665171 PAW double counting = 61716.75874936 -60094.32669817 entropy T*S EENTRO = 0.00560202 eigenvalues EBANDS = -2227.10649071 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.14965064 eV energy without entropy = -414.15525266 energy(sigma->0) = -414.15151798 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11865 total energy-change (2. order) :-0.8273764E+00 (-0.1112131E-01) number of electron 674.0000008 magnetization 3.8363787 augmentation part 199.9989291 magnetization 3.0889896 DIPCOR: dipole corrections for dipol direction 3 min pos 252, dipolmoment 0.000000 0.000000 -0.627851 electrons x Angstroem Tr[quadrupol] -14427.444505 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.011532 eV added-field ion interaction -16.751515 eV (added to PSCEN) Broyden mixing: rms(total) = 0.32249E+00 rms(broyden)= 0.32248E+00 rms(prec ) = 0.36921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2856 16.3805 2.0268 2.0268 1.9624 1.5947 1.5947 1.0111 1.0111 0.7412 0.7412 0.6605 0.6605 0.5896 0.5125 0.3573 0.3573 0.3801 0.1335 0.2987 0.2921 0.2427 0.2223 0.2069 0.1809 0.1897 0.1705 0.1665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.88917817 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401129.58611772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44348151 PAW double counting = 61708.90856224 -60086.54351804 entropy T*S EENTRO = 0.00828505 eigenvalues EBANDS = -2225.10715521 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -414.97702703 eV energy without entropy = -414.98531208 energy(sigma->0) = -414.97978871 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11403 total energy-change (2. order) :-0.3234091E+00 (-0.7026872E-02) number of electron 674.0000008 magnetization 2.6786972 augmentation part 200.0228686 magnetization 2.2769702 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.681052 electrons x Angstroem Tr[quadrupol] -14428.013187 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013569 eV added-field ion interaction -16.138957 eV (added to PSCEN) Broyden mixing: rms(total) = 0.30699E+00 rms(broyden)= 0.30699E+00 rms(prec ) = 0.35859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 18.2476 2.1362 2.1362 1.9193 1.6394 1.6394 1.1817 1.1817 0.7406 0.7406 0.6972 0.6972 0.6205 0.5781 0.3573 0.3573 0.3886 0.3406 0.1335 0.2914 0.2710 0.2400 0.2222 0.2069 0.1809 0.1897 0.1704 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.49969902 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401126.33206346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.06150219 PAW double counting = 61697.90206117 -60075.60810830 entropy T*S EENTRO = 0.00469129 eigenvalues EBANDS = -2228.83847502 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.30043613 eV energy without entropy = -415.30512742 energy(sigma->0) = -415.30199989 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11181 total energy-change (2. order) :-0.3793057E+00 (-0.5615716E-02) number of electron 674.0000008 magnetization 2.7387835 augmentation part 200.0311238 magnetization 2.5500911 DIPCOR: dipole corrections for dipol direction 3 min pos 251, dipolmoment 0.000000 0.000000 -0.712337 electrons x Angstroem Tr[quadrupol] -14428.032673 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.014845 eV added-field ion interaction -16.880334 eV (added to PSCEN) Broyden mixing: rms(total) = 0.25972E+00 rms(broyden)= 0.25971E+00 rms(prec ) = 0.29728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 19.4178 2.3298 2.3298 1.7606 1.6735 1.6735 1.2947 1.2947 0.7410 0.7410 0.7112 0.7112 0.6711 0.5204 0.5204 0.3573 0.3573 0.3724 0.1335 0.3063 0.2885 0.2484 0.2223 0.2292 0.2069 0.1809 0.1897 0.1703 0.1651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.75704694 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401115.93354378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.56110608 PAW double counting = 61716.83666265 -60094.76149516 entropy T*S EENTRO = 0.00592364 eigenvalues EBANDS = -2238.15569913 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -415.67974178 eV energy without entropy = -415.68566542 energy(sigma->0) = -415.68171632 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10847 total energy-change (2. order) :-0.6427079E+00 (-0.3466443E-02) number of electron 674.0000008 magnetization 2.8536511 augmentation part 200.0392175 magnetization 2.6182302 DIPCOR: dipole corrections for dipol direction 3 min pos 262, dipolmoment 0.000000 0.000000 -0.686818 electrons x Angstroem Tr[quadrupol] -14426.601582 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.013800 eV added-field ion interaction -38.816898 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22412E+00 rms(broyden)= 0.22411E+00 rms(prec ) = 0.25501E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 20.1572 2.3579 2.3579 1.8886 1.8886 1.4788 1.3185 1.3185 0.7413 0.7413 0.7443 0.7443 0.6720 0.5703 0.5703 0.3573 0.3573 0.3750 0.3315 0.1335 0.2869 0.2764 0.2425 0.2223 0.2069 0.1809 0.1896 0.1949 0.1702 0.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1314.82152686 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401100.12512361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.81778573 PAW double counting = 61749.48739709 -60127.64321301 entropy T*S EENTRO = 0.00419125 eigenvalues EBANDS = -2231.69527099 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.32244970 eV energy without entropy = -416.32664095 energy(sigma->0) = -416.32384679 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10452 total energy-change (2. order) :-0.3175933E+00 (-0.1457147E-02) number of electron 674.0000008 magnetization 2.6212124 augmentation part 200.0557148 magnetization 2.3509883 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.654628 electrons x Angstroem Tr[quadrupol] -14426.556527 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.012537 eV added-field ion interaction -25.278592 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18992E+00 rms(broyden)= 0.18992E+00 rms(prec ) = 0.21745E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 20.9375 2.1994 2.1994 2.0552 2.0552 1.3985 1.3985 1.3832 0.7414 0.7414 0.8085 0.8085 0.6148 0.6148 0.6286 0.3573 0.3573 0.4159 0.3782 0.1335 0.3046 0.2912 0.2479 0.2363 0.2223 0.2068 0.1897 0.1809 0.1647 0.1699 0.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1328.36109627 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401083.59727519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.40810173 PAW double counting = 61772.56577228 -60150.89412891 entropy T*S EENTRO = 0.00414442 eigenvalues EBANDS = -2261.49801057 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.64004300 eV energy without entropy = -416.64418741 energy(sigma->0) = -416.64142447 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10400 total energy-change (2. order) :-0.1217815E+00 (-0.9705280E-03) number of electron 674.0000008 magnetization 1.9634317 augmentation part 200.0834168 magnetization 1.7291420 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.590411 electrons x Angstroem Tr[quadrupol] -14425.331093 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.010198 eV added-field ion interaction -35.129826 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17108E+00 rms(broyden)= 0.17108E+00 rms(prec ) = 0.20918E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 22.0132 2.3388 2.3388 1.8858 1.8858 1.5362 1.5362 1.4106 0.8828 0.8828 0.7411 0.7411 0.6636 0.6636 0.5512 0.5512 0.3573 0.3573 0.3856 0.3503 0.1335 0.2984 0.2878 0.2480 0.2361 0.2222 0.2069 0.1897 0.1809 0.1710 0.1647 0.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1318.51220192 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401062.32436547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.17131319 PAW double counting = 61788.66152881 -60167.13478399 entropy T*S EENTRO = 0.00336282 eigenvalues EBANDS = -2272.66133877 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.76182451 eV energy without entropy = -416.76518733 energy(sigma->0) = -416.76294545 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10578 total energy-change (2. order) : 0.8762609E-02 (-0.8346578E-03) number of electron 674.0000008 magnetization 1.4912399 augmentation part 200.1123920 magnetization 1.3786750 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.546004 electrons x Angstroem Tr[quadrupol] -14424.500621 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.008722 eV added-field ion interaction -37.374749 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14808E+00 rms(broyden)= 0.14807E+00 rms(prec ) = 0.18658E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 22.4992 2.4449 2.4449 1.8883 1.8883 1.5165 1.5165 1.4796 0.9168 0.9168 0.7408 0.7408 0.6847 0.6847 0.5352 0.5352 0.3573 0.3573 0.4380 0.3644 0.1335 0.3278 0.2908 0.2908 0.2445 0.2223 0.2308 0.2069 0.1897 0.1809 0.1708 0.1649 0.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1316.26875482 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401041.32594762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 339.05477268 PAW double counting = 61793.45433625 -60172.01282182 entropy T*S EENTRO = 0.00277351 eigenvalues EBANDS = -2291.20518670 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.75306190 eV energy without entropy = -416.75583541 energy(sigma->0) = -416.75398641 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10571 total energy-change (2. order) :-0.1804305E-01 (-0.5463529E-03) number of electron 674.0000008 magnetization 1.3327567 augmentation part 200.1319763 magnetization 1.2990102 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.520826 electrons x Angstroem Tr[quadrupol] -14423.973147 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007936 eV added-field ion interaction -35.651319 eV (added to PSCEN) Broyden mixing: rms(total) = 0.12403E+00 rms(broyden)= 0.12403E+00 rms(prec ) = 0.15371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 22.5553 2.4752 2.4752 1.8965 1.8965 1.5571 1.5059 1.5059 0.9578 0.9578 0.7406 0.7406 0.6963 0.6963 0.5974 0.5221 0.5221 0.3573 0.3573 0.3864 0.3814 0.3028 0.2910 0.1335 0.2449 0.2379 0.2069 0.2225 0.2251 0.1897 0.1809 0.1707 0.1649 0.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1317.99297016 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401024.53309090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.94167955 PAW double counting = 61794.30438496 -60172.89828920 entropy T*S EENTRO = 0.00277003 eigenvalues EBANDS = -2309.59178654 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.77110495 eV energy without entropy = -416.77387498 energy(sigma->0) = -416.77202829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10857 total energy-change (2. order) :-0.9106599E-01 (-0.4507597E-03) number of electron 674.0000008 magnetization 1.5737434 augmentation part 200.1432706 magnetization 1.5488759 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.491032 electrons x Angstroem Tr[quadrupol] -14423.362637 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.007054 eV added-field ion interaction -33.611832 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10464E+00 rms(broyden)= 0.10464E+00 rms(prec ) = 0.12531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 22.3345 2.5598 2.5598 1.8649 1.8649 1.7794 1.4964 1.4964 1.0836 1.0836 0.7410 0.7410 0.7383 0.7383 0.6329 0.6018 0.6018 0.3573 0.3573 0.4569 0.3759 0.3298 0.2896 0.2896 0.1335 0.2449 0.2351 0.2223 0.2069 0.1897 0.1809 0.1786 0.1705 0.1649 0.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1320.03333915 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -401008.35522234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.78103595 PAW double counting = 61796.65337991 -60175.25808268 entropy T*S EENTRO = 0.00179737 eigenvalues EBANDS = -2327.72867528 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -416.86217094 eV energy without entropy = -416.86396831 energy(sigma->0) = -416.86277007 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12145 total energy-change (2. order) :-0.1606948E+00 (-0.1067820E-02) number of electron 674.0000008 magnetization 1.6810878 augmentation part 200.1494789 magnetization 1.5577078 DIPCOR: dipole corrections for dipol direction 3 min pos 265, dipolmoment 0.000000 0.000000 -0.425698 electrons x Angstroem Tr[quadrupol] -14422.155617 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.005302 eV added-field ion interaction -27.869559 eV (added to PSCEN) Broyden mixing: rms(total) = 0.75277E-01 rms(broyden)= 0.75275E-01 rms(prec ) = 0.81692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 22.2942 2.7025 2.7025 2.2346 1.8921 1.8921 1.4988 1.4988 1.1115 1.1115 0.7411 0.7411 0.7937 0.7937 0.6234 0.6234 0.5800 0.5800 0.3573 0.3573 0.3940 0.3707 0.1335 0.3133 0.2854 0.2854 0.2438 0.2348 0.2222 0.2069 0.1897 0.1809 0.1730 0.1702 0.1648 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1325.77736477 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400978.23812253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.53144539 PAW double counting = 61804.39219961 -60182.97922859 entropy T*S EENTRO = 0.00167784 eigenvalues EBANDS = -2363.51845921 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.02286574 eV energy without entropy = -417.02454359 energy(sigma->0) = -417.02342502 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12133 total energy-change (2. order) :-0.6364037E-01 (-0.1031403E-02) number of electron 674.0000008 magnetization 1.4849417 augmentation part 200.1624575 magnetization 1.2876306 DIPCOR: dipole corrections for dipol direction 3 min pos 263, dipolmoment 0.000000 0.000000 -0.347220 electrons x Angstroem Tr[quadrupol] -14420.764620 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.003527 eV added-field ion interaction -20.659808 eV (added to PSCEN) Broyden mixing: rms(total) = 0.59403E-01 rms(broyden)= 0.59401E-01 rms(prec ) = 0.61105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 22.4495 2.8125 2.6594 2.6594 1.9267 1.9267 1.5208 1.5208 1.1239 1.1239 0.7411 0.7411 0.8218 0.8218 0.6054 0.6054 0.6188 0.6188 0.5399 0.3573 0.3573 0.3725 0.3638 0.1335 0.3063 0.2892 0.2781 0.2438 0.2223 0.2344 0.2069 0.1897 0.1809 0.1725 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1332.98889006 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400941.63734475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.36705224 PAW double counting = 61808.99790595 -60187.55470948 entropy T*S EENTRO = 0.00161643 eigenvalues EBANDS = -2407.26017354 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.08650612 eV energy without entropy = -417.08812255 energy(sigma->0) = -417.08704493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 43) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11128 total energy-change (2. order) :-0.7667097E-01 (-0.4276581E-03) number of electron 674.0000008 magnetization 1.2993433 augmentation part 200.1823563 magnetization 1.1114245 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.300266 electrons x Angstroem Tr[quadrupol] -14419.969802 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.002638 eV added-field ion interaction -15.178348 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53426E-01 rms(broyden)= 0.53424E-01 rms(prec ) = 0.58340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3751 22.4266 4.3589 2.5624 2.5624 1.9523 1.9523 1.4901 1.4901 1.2152 0.9587 0.9587 0.7410 0.7410 0.7599 0.7599 0.6832 0.6832 0.6156 0.6156 0.3573 0.3573 0.3906 0.3686 0.1335 0.3192 0.2920 0.2920 0.2642 0.2439 0.2222 0.2344 0.2069 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1338.47123929 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400918.45443864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.22051191 PAW double counting = 61807.75349580 -60186.32166236 entropy T*S EENTRO = 0.00166557 eigenvalues EBANDS = -2435.84424563 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.16317709 eV energy without entropy = -417.16484266 energy(sigma->0) = -417.16373228 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 44) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12237 total energy-change (2. order) :-0.4668094E-01 (-0.9607826E-03) number of electron 674.0000008 magnetization 1.2600067 augmentation part 200.2096672 magnetization 1.0664301 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.217303 electrons x Angstroem Tr[quadrupol] -14418.510173 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001381 eV added-field ion interaction -9.039564 eV (added to PSCEN) Broyden mixing: rms(total) = 0.66172E-01 rms(broyden)= 0.66171E-01 rms(prec ) = 0.79933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 22.2518 5.5428 2.4828 2.4828 1.9741 1.9741 1.4376 1.4376 1.2172 1.1139 1.1139 0.7410 0.7410 0.7706 0.7706 0.6992 0.6992 0.6021 0.6021 0.3573 0.3573 0.4581 0.3745 0.3745 0.1335 0.3096 0.2879 0.2879 0.2534 0.2442 0.2223 0.2343 0.2069 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.61127953 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400882.40127304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.07576724 PAW double counting = 61813.36340270 -60192.00869997 entropy T*S EENTRO = 0.00154448 eigenvalues EBANDS = -2477.86213595 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.20985803 eV energy without entropy = -417.21140251 energy(sigma->0) = -417.21037285 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 45) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11430 total energy-change (2. order) :-0.2657292E-01 (-0.4790655E-03) number of electron 674.0000008 magnetization 0.9887197 augmentation part 200.2203681 magnetization 0.7756025 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.154397 electrons x Angstroem Tr[quadrupol] -14417.391195 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000697 eV added-field ion interaction -5.962084 eV (added to PSCEN) Broyden mixing: rms(total) = 0.77926E-01 rms(broyden)= 0.77925E-01 rms(prec ) = 0.95194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 22.2243 6.8714 2.3347 2.3347 2.0080 2.0080 1.3672 1.3672 1.3785 1.3785 1.1852 0.8935 0.8935 0.7411 0.7411 0.6856 0.6856 0.6134 0.6134 0.5554 0.3573 0.3573 0.4092 0.3701 0.3501 0.1335 0.3046 0.2902 0.2843 0.2453 0.2453 0.2342 0.2223 0.2069 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.68944449 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400858.17880678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 338.00040611 PAW double counting = 61825.22802162 -60203.96626128 entropy T*S EENTRO = 0.00115589 eigenvalues EBANDS = -2505.02064797 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.23643094 eV energy without entropy = -417.23758684 energy(sigma->0) = -417.23681624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 46) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11291 total energy-change (2. order) :-0.1237216E+00 (-0.4056612E-03) number of electron 674.0000008 magnetization 0.4047640 augmentation part 200.2250028 magnetization 0.2320335 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.107823 electrons x Angstroem Tr[quadrupol] -14416.556031 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000340 eV added-field ion interaction -3.520205 eV (added to PSCEN) Broyden mixing: rms(total) = 0.76056E-01 rms(broyden)= 0.76055E-01 rms(prec ) = 0.91951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 22.8529 8.0519 2.3222 2.3222 2.0068 2.0068 1.7443 1.4554 1.4554 1.3833 1.1491 0.9638 0.9638 0.7410 0.7410 0.7077 0.7077 0.6256 0.6256 0.5599 0.5599 0.3573 0.3573 0.3822 0.3713 0.1335 0.3302 0.3019 0.2884 0.2791 0.2069 0.2223 0.2434 0.2434 0.2344 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.13168049 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400839.69502503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.85083338 PAW double counting = 61838.85201412 -60217.70778442 entropy T*S EENTRO = 0.00065685 eigenvalues EBANDS = -2525.80278492 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.36015255 eV energy without entropy = -417.36080939 energy(sigma->0) = -417.36037150 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 47) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11201 total energy-change (2. order) :-0.8871272E-01 (-0.3482639E-03) number of electron 674.0000008 magnetization -0.0425541 augmentation part 200.2310226 magnetization -0.0981359 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.101579 electrons x Angstroem Tr[quadrupol] -14416.327004 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000302 eV added-field ion interaction -3.013266 eV (added to PSCEN) Broyden mixing: rms(total) = 0.54727E-01 rms(broyden)= 0.54726E-01 rms(prec ) = 0.63705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 23.2998 8.2159 2.4328 2.4328 1.9917 1.9917 1.8739 1.4740 1.4740 1.2703 1.2703 1.0098 1.0098 0.7410 0.7410 0.7338 0.7338 0.6233 0.6233 0.6050 0.5518 0.3573 0.3573 0.4233 0.3735 0.3735 0.1335 0.3100 0.2961 0.2879 0.2735 0.2069 0.2223 0.2425 0.2425 0.2342 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.63865801 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400833.74530307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.75503188 PAW double counting = 61838.26090227 -60217.16234271 entropy T*S EENTRO = 0.00042298 eigenvalues EBANDS = -2532.20649160 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.44886527 eV energy without entropy = -417.44928825 energy(sigma->0) = -417.44900626 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 48) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11305 total energy-change (2. order) :-0.3700406E-01 (-0.3006436E-03) number of electron 674.0000008 magnetization -0.1229769 augmentation part 200.2321682 magnetization -0.0834477 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.117112 electrons x Angstroem Tr[quadrupol] -14416.469199 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000401 eV added-field ion interaction -3.474050 eV (added to PSCEN) Broyden mixing: rms(total) = 0.37542E-01 rms(broyden)= 0.37541E-01 rms(prec ) = 0.39994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 23.2814 8.3801 2.3632 2.3632 2.3320 1.9991 1.9991 1.4849 1.4849 1.1998 1.1998 1.1521 1.1521 0.7410 0.7410 0.7543 0.7543 0.6128 0.6128 0.6079 0.5976 0.5976 0.3573 0.3573 0.3907 0.3729 0.3479 0.1335 0.3058 0.2901 0.2901 0.2656 0.2069 0.2223 0.2436 0.2342 0.2405 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1350.17777445 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400836.64280713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72632655 PAW double counting = 61832.64380981 -60211.53831835 entropy T*S EENTRO = 0.00083012 eigenvalues EBANDS = -2528.86374175 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.48586934 eV energy without entropy = -417.48669946 energy(sigma->0) = -417.48614604 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 49) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11031 total energy-change (2. order) :-0.3467854E-01 (-0.2052322E-03) number of electron 674.0000008 magnetization -0.0591247 augmentation part 200.2268755 magnetization -0.0039083 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.127861 electrons x Angstroem Tr[quadrupol] -14416.508185 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000478 eV added-field ion interaction -3.792929 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31015E-01 rms(broyden)= 0.31014E-01 rms(prec ) = 0.33093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 23.1406 8.7500 2.6444 2.3137 2.3137 2.0106 2.0106 1.5064 1.5064 1.3664 1.3664 1.1289 1.1289 0.7410 0.7410 0.7872 0.7872 0.6391 0.6391 0.6273 0.6273 0.5966 0.3573 0.3573 0.4227 0.3712 0.3712 0.3310 0.1335 0.2990 0.2917 0.2820 0.2572 0.2069 0.2223 0.2436 0.2342 0.2391 0.1897 0.1809 0.1724 0.1701 0.1648 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.85881780 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400839.04113095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.70843858 PAW double counting = 61832.13772406 -60211.01936380 entropy T*S EENTRO = 0.00075724 eigenvalues EBANDS = -2526.17604778 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52054788 eV energy without entropy = -417.52130511 energy(sigma->0) = -417.52080029 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 50) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11273 total energy-change (2. order) :-0.3658580E-01 (-0.1732358E-03) number of electron 674.0000008 magnetization -0.1212904 augmentation part 200.2190356 magnetization -0.0829803 DIPCOR: dipole corrections for dipol direction 3 min pos 253, dipolmoment 0.000000 0.000000 -0.137066 electrons x Angstroem Tr[quadrupol] -14416.492721 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000550 eV added-field ion interaction -4.065989 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24803E-01 rms(broyden)= 0.24802E-01 rms(prec ) = 0.26953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 23.3567 6.9606 2.9351 2.1012 2.1012 2.1860 1.4422 1.4422 1.3878 1.3878 0.8704 0.6767 0.6767 0.7297 0.7297 0.6467 0.6467 0.6281 0.6281 0.4135 0.4135 0.3793 0.3655 0.3655 0.1359 0.1648 0.1660 0.1700 0.1725 0.1831 0.1902 0.3103 0.2928 0.2895 0.2764 0.2193 0.2337 0.2371 0.2470 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.58568660 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400840.63021056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.68721094 PAW double counting = 61833.67451471 -60212.54310305 entropy T*S EENTRO = 0.00084904 eigenvalues EBANDS = -2524.34233833 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.55713368 eV energy without entropy = -417.55798272 energy(sigma->0) = -417.55741669 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 51) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 12035 total energy-change (2. order) : 0.2835486E-01 (-0.2270895E-03) number of electron 674.0000008 magnetization -0.0417050 augmentation part 200.2080287 magnetization 0.0142150 DIPCOR: dipole corrections for dipol direction 3 min pos 254, dipolmoment 0.000000 0.000000 -0.186058 electrons x Angstroem Tr[quadrupol] -14417.075665 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001013 eV added-field ion interaction -6.074415 eV (added to PSCEN) Broyden mixing: rms(total) = 0.16011E-01 rms(broyden)= 0.16008E-01 rms(prec ) = 0.18631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4376 23.2309 8.1854 2.9560 2.1120 2.1120 1.9880 1.5460 1.5460 1.3985 1.3985 1.0652 0.7535 0.7535 0.7418 0.7418 0.6495 0.6495 0.6277 0.5533 0.5235 0.4138 0.3723 0.3723 0.3760 0.1417 0.3433 0.1648 0.1659 0.1700 0.1726 0.1831 0.1902 0.3098 0.2931 0.2890 0.2738 0.2193 0.2324 0.2352 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1347.57679739 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400856.23532654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.76488049 PAW double counting = 61823.12675558 -60201.91801882 entropy T*S EENTRO = 0.00123917 eigenvalues EBANDS = -2506.85536307 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.52877882 eV energy without entropy = -417.53001800 energy(sigma->0) = -417.52919188 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 52) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11002 total energy-change (2. order) :-0.3941336E-01 (-0.8263529E-04) number of electron 674.0000008 magnetization 0.0211420 augmentation part 200.2038674 magnetization 0.0520043 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.189341 electrons x Angstroem Tr[quadrupol] -14416.919237 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001049 eV added-field ion interaction -6.746538 eV (added to PSCEN) Broyden mixing: rms(total) = 0.89832E-02 rms(broyden)= 0.89823E-02 rms(prec ) = 0.96757E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 23.1232 9.6391 2.9575 2.1195 2.1195 1.7148 1.7148 1.7865 1.3897 1.3897 1.3491 0.9475 0.7957 0.7957 0.7591 0.6451 0.6451 0.6357 0.5691 0.5691 0.4088 0.3778 0.3778 0.3667 0.3667 0.1426 0.3280 0.1648 0.1659 0.1700 0.1726 0.1831 0.1902 0.3082 0.2895 0.2895 0.2733 0.2193 0.2332 0.2356 0.2444 0.2444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1346.90463886 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400854.94208454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.72983382 PAW double counting = 61822.81474107 -60201.58629695 entropy T*S EENTRO = 0.00122229 eigenvalues EBANDS = -2507.50050371 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.56819218 eV energy without entropy = -417.56941447 energy(sigma->0) = -417.56859961 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 53) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 11121 total energy-change (2. order) :-0.5270833E-01 (-0.6670891E-04) number of electron 674.0000008 magnetization 0.0179809 augmentation part 200.2001102 magnetization 0.0275309 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.191962 electrons x Angstroem Tr[quadrupol] -14416.477671 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001078 eV added-field ion interaction -13.140060 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57298E-02 rms(broyden)= 0.57293E-02 rms(prec ) = 0.62997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 23.1211 10.5109 2.9189 2.1255 2.1255 1.8664 1.8664 1.9697 1.3817 1.3817 1.2453 1.2453 0.8160 0.8160 0.7588 0.6434 0.6434 0.6376 0.5749 0.5749 0.5344 0.3810 0.3810 0.3895 0.3689 0.3689 0.1480 0.1649 0.1659 0.1700 0.1727 0.1831 0.1903 0.3147 0.3059 0.2904 0.2886 0.2720 0.2192 0.2330 0.2353 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1340.51108727 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400853.92407953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.67934964 PAW double counting = 61822.25739406 -60201.01214609 entropy T*S EENTRO = 0.00117597 eigenvalues EBANDS = -2502.14393881 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.62090052 eV energy without entropy = -417.62207648 energy(sigma->0) = -417.62129251 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 54) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9904 total energy-change (2. order) :-0.2462577E-01 (-0.1724146E-04) number of electron 674.0000008 magnetization 0.0141717 augmentation part 200.1998066 magnetization 0.0200121 DIPCOR: dipole corrections for dipol direction 3 min pos 260, dipolmoment 0.000000 0.000000 -0.200543 electrons x Angstroem Tr[quadrupol] -14416.655349 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001177 eV added-field ion interaction -10.137389 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68006E-02 rms(broyden)= 0.68000E-02 rms(prec ) = 0.90594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 23.1038 11.0378 2.8938 2.1245 2.1245 2.1121 1.9647 1.9647 1.4109 1.4109 1.3122 1.3122 0.8208 0.8208 0.7611 0.6397 0.6397 0.6861 0.6145 0.5637 0.5637 0.4329 0.3990 0.3680 0.3680 0.3756 0.3506 0.1487 0.1649 0.1658 0.1700 0.1727 0.1831 0.1903 0.3131 0.3039 0.2881 0.2881 0.2718 0.2192 0.2330 0.2353 0.2441 0.2441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1343.51365994 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400854.31485025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.65388254 PAW double counting = 61821.13831091 -60199.88645453 entropy T*S EENTRO = 0.00114589 eigenvalues EBANDS = -2504.76147776 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.64552629 eV energy without entropy = -417.64667218 energy(sigma->0) = -417.64590825 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 55) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8968 total energy-change (2. order) :-0.1066886E-01 (-0.7931609E-05) number of electron 674.0000008 magnetization -0.0201388 augmentation part 200.2001138 magnetization -0.0166384 DIPCOR: dipole corrections for dipol direction 3 min pos 257, dipolmoment 0.000000 0.000000 -0.208291 electrons x Angstroem Tr[quadrupol] -14416.780257 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001269 eV added-field ion interaction -8.664669 eV (added to PSCEN) Broyden mixing: rms(total) = 0.68417E-02 rms(broyden)= 0.68415E-02 rms(prec ) = 0.96876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3579 19.3497 8.3875 2.1626 2.1626 2.3323 2.3323 1.8581 1.4125 1.1814 1.1266 1.1266 0.8453 0.6954 0.6954 0.6885 0.6885 0.5651 0.5651 0.5807 0.4591 0.4002 0.3723 0.3665 0.3270 0.1622 0.1660 0.1660 0.1682 0.1737 0.1894 0.2057 0.3097 0.2947 0.2857 0.2857 0.2721 0.2441 0.2441 0.2332 0.2355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1344.98628721 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400855.29106545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64366347 PAW double counting = 61820.35997316 -60199.10590378 entropy T*S EENTRO = 0.00116845 eigenvalues EBANDS = -2505.26057518 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65619515 eV energy without entropy = -417.65736359 energy(sigma->0) = -417.65658463 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 56) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8304 total energy-change (2. order) :-0.4502086E-03 (-0.4136476E-05) number of electron 674.0000008 magnetization -0.0299550 augmentation part 200.2010112 magnetization -0.0199850 DIPCOR: dipole corrections for dipol direction 3 min pos 256, dipolmoment 0.000000 0.000000 -0.214192 electrons x Angstroem Tr[quadrupol] -14416.904241 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001342 eV added-field ion interaction -8.271072 eV (added to PSCEN) Broyden mixing: rms(total) = 0.35698E-02 rms(broyden)= 0.35693E-02 rms(prec ) = 0.42093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 19.3439 8.9877 2.4440 2.4440 2.1121 2.1121 1.9064 1.6312 1.2115 1.1373 1.1373 0.9683 0.7154 0.7154 0.6961 0.6961 0.6354 0.6004 0.5129 0.4930 0.4930 0.1299 0.3874 0.3736 0.3609 0.1727 0.1693 0.1650 0.1661 0.1907 0.2054 0.3240 0.3076 0.2890 0.2851 0.2737 0.2637 0.2443 0.2443 0.2325 0.2356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.37981128 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400857.09626817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64577843 PAW double counting = 61819.60433272 -60198.35043507 entropy T*S EENTRO = 0.00121657 eigenvalues EBANDS = -2503.85133810 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.65664535 eV energy without entropy = -417.65786192 energy(sigma->0) = -417.65705088 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 57) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7924 total energy-change (2. order) :-0.3357996E-02 (-0.3677111E-05) number of electron 674.0000008 magnetization -0.0254663 augmentation part 200.2010621 magnetization -0.0151365 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.219758 electrons x Angstroem Tr[quadrupol] -14416.587644 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001413 eV added-field ion interaction -15.698439 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33191E-02 rms(broyden)= 0.33187E-02 rms(prec ) = 0.36346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3752 19.4308 9.5913 2.5225 2.5225 2.1743 2.1743 1.9526 1.6834 1.3305 1.0865 1.0865 1.0532 0.7128 0.7128 0.7970 0.6704 0.6704 0.6132 0.5337 0.5337 0.5406 0.1065 0.3985 0.3816 0.3653 0.3653 0.1648 0.1660 0.1693 0.1725 0.1904 0.2054 0.3179 0.3073 0.2890 0.2845 0.2325 0.2356 0.2513 0.2442 0.2442 0.2723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.95237401 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400858.32047445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64442231 PAW double counting = 61819.31130582 -60198.05840594 entropy T*S EENTRO = 0.00124938 eigenvalues EBANDS = -2495.20073146 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66000335 eV energy without entropy = -417.66125273 energy(sigma->0) = -417.66041981 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 58) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7525 total energy-change (2. order) :-0.1203976E-02 (-0.2566228E-05) number of electron 674.0000008 magnetization -0.0108143 augmentation part 200.2007625 magnetization -0.0021475 DIPCOR: dipole corrections for dipol direction 3 min pos 271, dipolmoment 0.000000 0.000000 -0.224308 electrons x Angstroem Tr[quadrupol] -14416.478921 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001472 eV added-field ion interaction -18.700434 eV (added to PSCEN) Broyden mixing: rms(total) = 0.21140E-02 rms(broyden)= 0.21136E-02 rms(prec ) = 0.22186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 19.4600 10.0834 2.7395 2.5718 2.1870 2.1870 2.0621 1.7753 1.3117 1.1251 1.0621 1.0621 0.9559 0.6925 0.6925 0.6539 0.6539 0.6112 0.5823 0.5823 0.5669 0.5068 0.1146 0.3919 0.3698 0.3698 0.3380 0.1726 0.1694 0.1660 0.1648 0.1904 0.2050 0.3157 0.3042 0.2890 0.2856 0.2721 0.2322 0.2357 0.2478 0.2442 0.2442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1334.95031963 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400859.22563761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64547500 PAW double counting = 61819.03287480 -60197.77786679 entropy T*S EENTRO = 0.00125515 eigenvalues EBANDS = -2491.29788449 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66120733 eV energy without entropy = -417.66246248 energy(sigma->0) = -417.66162571 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 59) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7094 total energy-change (2. order) :-0.7639613E-03 (-0.1850057E-05) number of electron 674.0000008 magnetization 0.0042332 augmentation part 200.2002072 magnetization 0.0091669 DIPCOR: dipole corrections for dipol direction 3 min pos 269, dipolmoment 0.000000 0.000000 -0.227787 electrons x Angstroem Tr[quadrupol] -14416.572559 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001518 eV added-field ion interaction -17.631269 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11987E-02 rms(broyden)= 0.11981E-02 rms(prec ) = 0.13155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3918 19.4092 10.6359 3.2888 2.1413 2.1413 2.4198 2.1702 1.8184 1.2163 1.2163 1.1282 1.1282 1.0242 0.7133 0.7133 0.6908 0.6908 0.7156 0.6089 0.5674 0.5674 0.5394 0.1156 0.4141 0.3821 0.3739 0.3629 0.1726 0.1694 0.1660 0.1648 0.1904 0.2050 0.3231 0.3097 0.2987 0.2888 0.2815 0.2720 0.2324 0.2357 0.2443 0.2443 0.2465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.01943835 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400860.13619302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64708434 PAW double counting = 61818.88324918 -60197.62544950 entropy T*S EENTRO = 0.00125102 eigenvalues EBANDS = -2491.46160863 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66197129 eV energy without entropy = -417.66322231 energy(sigma->0) = -417.66238829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 60) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6765 total energy-change (2. order) :-0.6333116E-03 (-0.1178336E-05) number of electron 674.0000008 magnetization 0.0060079 augmentation part 200.1997714 magnetization 0.0070505 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.230337 electrons x Angstroem Tr[quadrupol] -14416.667011 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001552 eV added-field ion interaction -16.454174 eV (added to PSCEN) Broyden mixing: rms(total) = 0.83028E-03 rms(broyden)= 0.82962E-03 rms(prec ) = 0.95235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2081 12.1468 8.7586 3.2101 2.3095 1.9481 1.9481 1.7988 1.2814 1.2814 1.1371 1.1371 0.9398 0.9398 0.7259 0.7259 0.5924 0.5924 0.6040 0.5413 0.5621 0.0829 0.3976 0.3862 0.3812 0.3545 0.1925 0.1646 0.1659 0.1695 0.1723 0.3159 0.3101 0.2884 0.2884 0.2722 0.2325 0.2359 0.2462 0.2449 0.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.19649926 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400860.93159867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64847338 PAW double counting = 61818.88170766 -60197.62211260 entropy T*S EENTRO = 0.00125154 eigenvalues EBANDS = -2491.84708214 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66260460 eV energy without entropy = -417.66385614 energy(sigma->0) = -417.66302178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 61) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5949 total energy-change (2. order) :-0.3443536E-03 (-0.4671088E-06) number of electron 674.0000008 magnetization 0.0018301 augmentation part 200.1996575 magnetization 0.0020125 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.230973 electrons x Angstroem Tr[quadrupol] -14416.707946 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001561 eV added-field ion interaction -15.810468 eV (added to PSCEN) Broyden mixing: rms(total) = 0.64056E-03 rms(broyden)= 0.63982E-03 rms(prec ) = 0.71991E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2109 12.2873 8.8551 3.3557 2.3289 2.0752 2.0752 1.8185 1.3089 1.3089 1.1998 1.1998 0.9538 0.9538 0.7013 0.7013 0.6227 0.6227 0.6120 0.6120 0.5526 0.0839 0.4059 0.3944 0.3868 0.3614 0.1924 0.1646 0.1659 0.1695 0.1723 0.3397 0.3149 0.3066 0.2899 0.2765 0.2717 0.2327 0.2358 0.2430 0.2455 0.2462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.84019669 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400861.13369990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64869912 PAW double counting = 61818.86769290 -60197.60702850 entropy T*S EENTRO = 0.00125104 eigenvalues EBANDS = -2492.29031727 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66294895 eV energy without entropy = -417.66420000 energy(sigma->0) = -417.66336597 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 62) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4833 total energy-change (2. order) :-0.3652657E-03 (-0.3216163E-06) number of electron 674.0000008 magnetization 0.0018108 augmentation part 200.1997997 magnetization 0.0026365 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.231737 electrons x Angstroem Tr[quadrupol] -14416.714729 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001571 eV added-field ion interaction -15.862741 eV (added to PSCEN) Broyden mixing: rms(total) = 0.42089E-03 rms(broyden)= 0.41978E-03 rms(prec ) = 0.49853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 12.4419 8.8542 3.4461 2.3554 2.1232 2.1232 1.8277 1.3668 1.3668 1.3381 1.3381 0.9753 0.9282 0.6871 0.6871 0.7541 0.6280 0.6280 0.6101 0.5601 0.5086 0.0996 0.3952 0.3913 0.3753 0.3579 0.1917 0.1647 0.1660 0.1722 0.1695 0.3184 0.3133 0.3020 0.2896 0.2744 0.2709 0.2327 0.2358 0.2425 0.2453 0.2463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.78791382 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400861.31663572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64848865 PAW double counting = 61818.81406739 -60197.55353285 entropy T*S EENTRO = 0.00125287 eigenvalues EBANDS = -2492.05512535 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66331422 eV energy without entropy = -417.66456709 energy(sigma->0) = -417.66373184 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 63) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3884 total energy-change (2. order) :-0.1810640E-03 (-0.1390926E-06) number of electron 674.0000008 magnetization -0.0019388 augmentation part 200.1998556 magnetization -0.0015196 DIPCOR: dipole corrections for dipol direction 3 min pos 266, dipolmoment 0.000000 0.000000 -0.232164 electrons x Angstroem Tr[quadrupol] -14416.719904 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001577 eV added-field ion interaction -15.891951 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39006E-03 rms(broyden)= 0.38887E-03 rms(prec ) = 0.51455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 13.0889 9.3777 3.5597 2.2774 2.1960 2.1960 1.8263 1.3311 1.3311 1.4930 1.4930 0.9698 0.9297 0.8517 0.6871 0.6871 0.6517 0.6517 0.6257 0.5983 0.5591 0.4637 0.1039 0.3958 0.3958 0.3654 0.3579 0.1907 0.1647 0.1660 0.1722 0.1695 0.3179 0.3131 0.2991 0.2905 0.2700 0.2734 0.2325 0.2358 0.2427 0.2462 0.2450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.75869708 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400861.46038323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64853571 PAW double counting = 61818.78691301 -60197.52626103 entropy T*S EENTRO = 0.00125114 eigenvalues EBANDS = -2491.88250494 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66349528 eV energy without entropy = -417.66474642 energy(sigma->0) = -417.66391233 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 64) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4104 total energy-change (2. order) :-0.1332350E-03 (-0.9903656E-07) number of electron 674.0000008 magnetization -0.0039079 augmentation part 200.1999699 magnetization -0.0029544 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.232764 electrons x Angstroem Tr[quadrupol] -14416.691813 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001585 eV added-field ion interaction -16.627544 eV (added to PSCEN) Broyden mixing: rms(total) = 0.43259E-03 rms(broyden)= 0.43152E-03 rms(prec ) = 0.57035E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2445 13.1887 9.4564 3.7434 2.3861 2.3861 2.0628 1.9087 1.7213 1.3316 1.3316 1.2490 1.2490 0.9813 0.9313 0.6775 0.6775 0.7008 0.6440 0.6440 0.6178 0.5598 0.4976 0.1043 0.3981 0.3914 0.3914 0.1908 0.1647 0.1659 0.1722 0.1695 0.3577 0.3438 0.3191 0.3122 0.2989 0.2899 0.2699 0.2735 0.2320 0.2358 0.2418 0.2462 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1337.02309590 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400861.62538405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64848617 PAW double counting = 61818.72663336 -60197.46609104 entropy T*S EENTRO = 0.00125327 eigenvalues EBANDS = -2490.98187912 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66362852 eV energy without entropy = -417.66488179 energy(sigma->0) = -417.66404628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 65) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3798 total energy-change (2. order) :-0.1011542E-03 (-0.8203789E-07) number of electron 674.0000008 magnetization -0.0012943 augmentation part 200.2000259 magnetization -0.0000241 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.233345 electrons x Angstroem Tr[quadrupol] -14416.700611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001593 eV added-field ion interaction -16.669043 eV (added to PSCEN) Broyden mixing: rms(total) = 0.31779E-03 rms(broyden)= 0.31633E-03 rms(prec ) = 0.35407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1978 11.7243 6.3432 4.2902 2.4688 2.4688 1.8060 1.5720 1.4773 1.4773 1.0963 1.0963 1.0444 1.0236 0.8286 0.6760 0.6760 0.7117 0.6671 0.5688 0.5400 0.0884 0.4524 0.3848 0.3848 0.1731 0.1731 0.1647 0.1662 0.3540 0.3183 0.3003 0.3126 0.3107 0.2284 0.2781 0.2725 0.2685 0.2368 0.2460 0.2407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.98158898 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400861.85072880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64869968 PAW double counting = 61818.69815884 -60197.43780741 entropy T*S EENTRO = 0.00125579 eigenvalues EBANDS = -2490.71515374 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66372967 eV energy without entropy = -417.66498546 energy(sigma->0) = -417.66414827 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 66) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3169 total energy-change (2. order) :-0.5086323E-04 (-0.5046347E-07) number of electron 674.0000008 magnetization -0.0018770 augmentation part 200.1999369 magnetization -0.0012487 DIPCOR: dipole corrections for dipol direction 3 min pos 267, dipolmoment 0.000000 0.000000 -0.233907 electrons x Angstroem Tr[quadrupol] -14416.708910 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001601 eV added-field ion interaction -16.709167 eV (added to PSCEN) Broyden mixing: rms(total) = 0.17079E-03 rms(broyden)= 0.16807E-03 rms(prec ) = 0.18528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2065 11.7494 5.8491 5.0297 2.9723 2.3381 1.8179 1.8179 1.3626 1.2236 1.2236 1.2649 1.2649 0.9889 0.8529 0.6721 0.6721 0.7112 0.6690 0.6321 0.5309 0.5309 0.0941 0.4216 0.1727 0.1727 0.1647 0.1661 0.3844 0.3763 0.3531 0.3188 0.3126 0.3010 0.2283 0.2867 0.2767 0.2688 0.2688 0.2368 0.2460 0.2403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.94145780 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400862.08598265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64922190 PAW double counting = 61818.74930816 -60197.48901380 entropy T*S EENTRO = 0.00125495 eigenvalues EBANDS = -2490.44028386 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66378054 eV energy without entropy = -417.66503548 energy(sigma->0) = -417.66419885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 67) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2768 total energy-change (2. order) :-0.4177925E-04 (-0.2439953E-07) number of electron 674.0000008 magnetization -0.0003418 augmentation part 200.1999234 magnetization 0.0003603 DIPCOR: dipole corrections for dipol direction 3 min pos 268, dipolmoment 0.000000 0.000000 -0.234121 electrons x Angstroem Tr[quadrupol] -14416.675293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001604 eV added-field ion interaction -17.422999 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20038E-03 rms(broyden)= 0.19808E-03 rms(prec ) = 0.24261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 11.7641 6.9715 5.7705 2.9614 2.2946 1.9324 1.9324 1.4730 1.4730 1.4314 1.0305 1.0305 0.9977 0.8514 0.6878 0.6878 0.7575 0.7199 0.6690 0.5640 0.5640 0.0878 0.4357 0.1717 0.1717 0.1647 0.1661 0.3889 0.3747 0.3517 0.3396 0.3140 0.3114 0.2271 0.2391 0.2364 0.2456 0.2936 0.2629 0.2660 0.2762 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1336.22762261 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400862.13927255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64924101 PAW double counting = 61818.75319760 -60197.49295091 entropy T*S EENTRO = 0.00125444 eigenvalues EBANDS = -2489.67317150 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66382231 eV energy without entropy = -417.66507676 energy(sigma->0) = -417.66424046 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 68) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3395 total energy-change (2. order) :-0.2567261E-04 (-0.5211800E-07) number of electron 674.0000008 magnetization 0.0000498 augmentation part 200.1998858 magnetization 0.0003727 DIPCOR: dipole corrections for dipol direction 3 min pos 255, dipolmoment 0.000000 0.000000 -0.233450 electrons x Angstroem Tr[quadrupol] -14417.139475 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001594 eV added-field ion interaction -8.318187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.82056E-03 rms(broyden)= 0.81995E-03 rms(prec ) = 0.11967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2543 11.7586 7.6996 5.7058 3.0234 2.3065 1.9517 1.9517 1.5940 1.5940 1.3856 1.0971 1.0971 1.0753 0.6551 0.6551 0.8511 0.8282 0.0250 0.7209 0.6817 0.6187 0.5819 0.5819 0.4209 0.3892 0.1717 0.1717 0.1647 0.1661 0.3684 0.3485 0.3403 0.3137 0.3114 0.2272 0.2362 0.2391 0.2447 0.2940 0.2618 0.2665 0.2760 0.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1345.33244421 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400862.25655493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64950258 PAW double counting = 61818.76148073 -60197.50127483 entropy T*S EENTRO = 0.00125956 eigenvalues EBANDS = -2498.66096229 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66384799 eV energy without entropy = -417.66510755 energy(sigma->0) = -417.66426784 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 69) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2422 total energy-change (2. order) :-0.4906746E-05 (-0.5417607E-08) number of electron 674.0000008 magnetization 0.0000498 augmentation part 200.1998858 magnetization 0.0003727 DIPCOR: dipole corrections for dipol direction 3 min pos 249, dipolmoment 0.000000 0.000000 -0.233281 electrons x Angstroem Tr[quadrupol] -14417.351456 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.001592 eV added-field ion interaction -4.136032 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1349.51460116 Ewald energy TEWEN = 350920.05962366 -Hartree energ DENC = -400862.25156577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 337.64947198 PAW double counting = 61818.75131770 -60197.49105987 entropy T*S EENTRO = 0.00125844 eigenvalues EBANDS = -2502.84813352 atomic energy EATOM = 48718.95063331 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -417.66385289 eV energy without entropy = -417.66511133 energy(sigma->0) = -417.66427237 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.2059 0.5201 0.7215 0.9698 (the norm of the test charge is 1.0000) 1 -73.7839 2 -73.7815 3 -73.7887 4 -73.7747 5 -73.7833 6 -73.7606 7 -73.7799 8 -73.7787 9 -73.7692 10 -73.7776 11 -73.7796 12 -73.7824 13 -73.7668 14 -73.7764 15 -73.7782 16 -73.7627 17 -74.3026 18 -74.2956 19 -74.3060 20 -74.2949 21 -74.2978 22 -74.2982 23 -74.2935 24 -74.2783 25 -74.3017 26 -74.3068 27 -74.2933 28 -74.2851 29 -74.3118 30 -74.3065 31 -74.2754 32 -74.3097 33 -74.3124 34 -74.2856 35 -74.3271 36 -74.3028 37 -74.2921 38 -74.3019 39 -74.2983 40 -74.2992 41 -74.2983 42 -74.3145 43 -74.3071 44 -74.2947 45 -74.2917 46 -74.3017 47 -74.3042 48 -74.2917 49 -73.9196 50 -73.7602 51 -73.9860 52 -73.7734 53 -73.7868 54 -73.8027 55 -73.7886 56 -73.8121 57 -73.7707 58 -73.7841 59 -73.7978 60 -73.7980 61 -73.8176 62 -73.7729 63 -73.8206 64 -73.8130 65 -41.2332 66 -40.9766 67 -39.8079 68 -40.2983 69 -77.7100 70 -76.7702 71 -76.6072 72 -76.7032 73 -94.9869 E-fermi : -0.1318 XC(G=0): -5.1589 alpha+bet : -5.3899 Fermi energy: -0.1318116217 spin component 1 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -23.6277 1.00000 2 -22.3063 1.00000 3 -21.1729 1.00000 4 -21.0617 1.00000 5 -10.6689 1.00000 6 -9.9061 1.00000 7 -9.7329 1.00000 8 -9.2785 1.00000 9 -8.3750 1.00000 10 -7.9054 1.00000 11 -7.8965 1.00000 12 -7.8934 1.00000 13 -7.8910 1.00000 14 -7.8893 1.00000 15 -7.8844 1.00000 16 -7.4588 1.00000 17 -7.2598 1.00000 18 -7.2065 1.00000 19 -6.9748 1.00000 20 -6.9654 1.00000 21 -6.9597 1.00000 22 -6.8737 1.00000 23 -6.8260 1.00000 24 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Please make | | sure that is what you intended. | | | ----------------------------------------------------------------------------- --------------------------------------------------------------------------------------------- DFTD3 V3.0 Rev 1 IVDW = 12 DF pbe parameters VDW_S6 = 1.0000 VDW_S8 = 0.7875 VDW_A1 = 0.4289 VDW_A2 = 4.4407 k1-k3 = 16.0000 1.3333 -4.0000 VDW_RADIUS = 50.2022 A VDW_CNRADIUS = 21.1671 A Edisp (eV) -37.65845 E6 (eV) : -19.9052 E8 (eV) : -17.7533 % E8 : 47.14 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1353.65223 1353.65223 1353.65223 Ewald 386593.44126385779.17979************ -278.25921 129.76294 177.86461 Hartree396817.41839396163.44934************ -145.04283 106.56968 184.03983 E(xc) -2990.51699 -2991.20815 -3010.50087 -0.51110 0.09947 -0.11054 Local ************************801378.11859 400.41630 -230.75638 -362.13123 n-local 307.05159 307.65066 242.11657 -0.65177 -0.54677 -0.73879 augment 3335.74823 3336.71214 3451.81132 0.90383 -0.82330 -0.07589 Kinetic 9848.03979 9853.87341 10183.31128 22.06653 -4.67841 1.18722 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -39.62729 -39.55935 -26.61021 0.00922 -0.01022 -0.03671 ------------------------------------------------------------------------------------- Total -65.73657 -65.53011 0.22556 -1.06904 -0.38299 -0.00151 in kB -34.05529 -33.94833 0.11685 -0.55382 -0.19841 -0.00078 external pressure = -22.63 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 3092.67 direct lattice vectors reciprocal lattice vectors 11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000 5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000 0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552 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0.543E+01 -.232E+01 -.168E-03 0.116E-03 -.901E-02 ----------------------------------------------------------------------------------------------- -.319E+02 0.139E+02 -.219E+01 0.284E-13 0.568E-13 0.157E-10 0.319E+02 -.139E+02 0.132E+00 -.159E-02 -.945E-04 0.207E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.05175 6.38765 29.05057 -0.001908 -0.000420 0.005010 9.66696 8.78568 29.04866 -0.001101 0.000911 -0.000832 8.28211 6.38767 29.05179 0.001908 0.003366 0.007486 6.89531 8.78758 29.04622 -0.000301 0.000182 -0.000452 12.43883 3.98508 0.00126 0.002774 0.000916 0.015976 11.05241 1.58605 29.04837 0.001222 0.004411 0.013500 9.66734 3.98552 29.04737 0.001478 0.000709 0.004846 2.73725 1.58699 0.00073 0.004934 0.005004 0.019741 15.21016 8.78846 29.04907 -0.001479 0.001187 -0.003362 13.82354 6.38747 29.05218 -0.003956 -0.003362 0.007479 12.43858 8.78700 29.04798 0.000064 -0.000376 0.001422 5.50992 6.38749 0.00057 0.000463 0.001709 0.003322 8.28245 1.58487 29.04867 0.001259 0.000994 0.009063 6.89588 3.98590 0.00020 -0.002356 -0.000258 -0.001674 5.50941 1.58486 0.00048 -0.006779 -0.000520 0.013314 4.12285 3.98590 29.05085 -0.004340 -0.001647 0.019198 12.43842 7.18322 2.29429 -0.001399 0.000103 -0.029947 11.05473 4.78488 2.29294 -0.003572 -0.000553 -0.022679 9.66746 7.18483 2.29943 0.004208 -0.001273 -0.029845 13.82884 4.78188 2.30463 -0.004251 -0.001342 -0.021034 11.05147 9.58557 2.29388 0.003352 -0.002633 -0.027849 4.12405 2.38950 2.30613 0.007532 -0.004593 -0.002439 8.28350 9.58740 2.29086 0.003759 -0.003889 -0.025841 12.44996 2.39009 2.30503 -0.001356 -0.005856 -0.022685 8.28113 4.78543 2.29335 0.009293 -0.009113 -0.041033 6.89660 7.18503 2.29497 0.004533 0.002741 -0.042234 5.50709 4.78312 2.29934 0.008486 -0.000450 -0.048847 15.21027 7.18039 2.29310 -0.004447 0.011846 -0.045623 9.66930 2.38457 2.29477 0.003003 0.003353 -0.024634 13.82483 9.58705 2.29398 -0.002339 0.002846 -0.031414 6.88952 2.38717 2.29550 0.008950 -0.011111 -0.035939 16.59845 9.58776 2.29161 0.005060 0.014146 -0.041143 5.50281 3.18265 4.56261 -0.012747 0.008066 -0.004293 4.12626 5.58131 4.55824 0.004104 -0.006963 -0.001180 2.75644 3.18817 4.58905 -0.002341 0.007505 0.018125 12.43684 5.57905 4.55148 -0.003468 0.002559 -0.009938 6.89943 0.78191 4.54938 -0.007646 0.003025 -0.010613 11.05616 7.98146 4.54966 0.002712 0.000343 -0.013918 4.12387 0.77615 4.55214 -0.004089 -0.003337 -0.001390 13.82826 7.98484 4.54352 0.001423 0.008943 -0.025948 9.66740 5.57663 4.55440 0.004800 -0.004562 -0.014721 8.28549 3.17445 4.54123 0.009415 -0.009972 -0.038578 6.90147 5.58402 4.54614 0.011891 0.023377 -0.056373 11.05773 3.17752 4.54782 0.015690 -0.004092 -0.009928 8.28009 7.98167 4.55032 0.001076 0.010924 -0.020280 1.35284 0.78267 4.54752 0.015251 0.013597 -0.004149 5.50802 7.98812 4.53978 -0.000448 0.028934 -0.048874 9.66951 0.78110 4.55351 0.010220 0.007579 -0.019203 6.91369 3.96840 6.79122 -0.019734 0.009194 -0.026327 5.51472 1.55658 6.84209 -0.020144 -0.002033 0.032224 4.12090 3.98980 6.90043 -0.053477 0.011353 0.095295 8.28781 1.56820 6.85649 0.002742 -0.011630 0.021318 5.52629 6.40393 6.81787 -0.022480 0.027219 -0.004580 15.21226 8.77878 6.84758 0.001666 0.017792 0.024552 13.81252 6.39166 6.82979 -0.002962 0.024502 0.033853 12.44104 8.77441 6.84486 -0.005128 0.005616 0.032224 2.73464 1.55820 6.84680 0.008516 0.019966 0.057476 12.42452 3.97484 6.84692 0.001051 0.010496 0.051710 11.05372 1.57240 6.84757 0.007248 0.006382 0.035340 9.67649 3.97387 6.85107 0.014672 0.005267 0.016209 9.66836 8.76854 6.84582 0.002677 0.016467 0.036187 8.29216 6.37756 6.86444 0.030610 0.036978 -0.021562 6.89949 8.77436 6.84436 0.008078 0.023709 0.026489 11.04982 6.37442 6.84819 0.007871 0.012010 0.035648 7.59996 3.54087 9.42237 0.160703 -0.283345 -0.264780 7.56201 5.06943 9.18314 0.097092 0.284317 -0.123196 5.35138 4.37521 9.35869 -0.142447 0.005888 -0.135643 4.15847 5.39582 9.31484 -0.054081 -0.173495 -0.120077 6.99552 4.30474 9.42237 0.055518 -0.301756 0.029580 4.36997 4.44330 9.20434 -0.268453 -0.066884 0.103670 8.68877 4.31924 11.60450 -0.032553 -0.251541 0.306238 6.56220 5.51459 11.94039 -0.566026 0.617610 0.331813 7.26938 4.26542 11.92251 0.710499 -0.137035 0.066744 ----------------------------------------------------------------------------------- total drift: 0.000373 0.000466 0.009489 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -455.3223023962 eV energy without entropy= -455.3235608340 energy(sigma->0) = -455.32272188 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 19.0 % volume of typ 2: 0.6 % volume of typ 3: 0.0 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.375 0.214 7.202 7.791 2 0.375 0.214 7.202 7.791 3 0.375 0.214 7.202 7.791 4 0.375 0.213 7.203 7.791 5 0.375 0.214 7.202 7.791 6 0.375 0.213 7.204 7.792 7 0.375 0.213 7.203 7.791 8 0.375 0.214 7.202 7.791 9 0.375 0.213 7.204 7.792 10 0.375 0.213 7.203 7.791 11 0.375 0.213 7.203 7.791 12 0.375 0.214 7.202 7.791 13 0.375 0.213 7.204 7.792 14 0.375 0.214 7.202 7.791 15 0.375 0.214 7.202 7.791 16 0.375 0.213 7.203 7.791 17 0.365 0.273 7.197 7.836 18 0.365 0.273 7.198 7.836 19 0.366 0.273 7.197 7.836 20 0.365 0.273 7.198 7.836 21 0.365 0.273 7.197 7.836 22 0.366 0.273 7.197 7.836 23 0.365 0.273 7.198 7.836 24 0.365 0.272 7.200 7.836 25 0.366 0.273 7.197 7.836 26 0.366 0.274 7.197 7.836 27 0.365 0.273 7.198 7.837 28 0.365 0.273 7.199 7.837 29 0.366 0.273 7.195 7.834 30 0.365 0.273 7.196 7.834 31 0.365 0.273 7.200 7.838 32 0.365 0.273 7.196 7.834 33 0.366 0.276 7.195 7.837 34 0.366 0.274 7.199 7.838 35 0.366 0.275 7.191 7.832 36 0.366 0.274 7.198 7.837 37 0.365 0.273 7.199 7.837 38 0.365 0.273 7.198 7.836 39 0.365 0.274 7.198 7.837 40 0.366 0.274 7.199 7.839 41 0.365 0.272 7.198 7.836 42 0.367 0.275 7.197 7.839 43 0.367 0.275 7.199 7.840 44 0.366 0.273 7.199 7.838 45 0.365 0.272 7.200 7.838 46 0.366 0.274 7.198 7.837 47 0.367 0.275 7.199 7.840 48 0.366 0.274 7.199 7.839 49 0.371 0.227 7.212 7.809 50 0.374 0.213 7.210 7.798 51 0.352 0.226 7.181 7.760 52 0.376 0.216 7.206 7.798 53 0.377 0.217 7.217 7.811 54 0.376 0.216 7.201 7.794 55 0.377 0.217 7.210 7.804 56 0.376 0.217 7.200 7.794 57 0.374 0.213 7.207 7.794 58 0.375 0.214 7.206 7.795 59 0.376 0.216 7.201 7.793 60 0.377 0.218 7.205 7.799 61 0.377 0.217 7.199 7.793 62 0.378 0.218 7.209 7.805 63 0.377 0.217 7.199 7.794 64 0.377 0.217 7.200 7.794 65 1.166 0.636 0.359 2.161 66 1.151 0.633 0.352 2.136 67 1.151 0.718 0.346 2.216 68 1.166 0.618 0.346 2.130 69 0.147 0.644 0.000 0.791 70 0.147 0.639 0.000 0.786 71 0.155 0.623 0.000 0.778 72 0.155 0.626 0.000 0.780 73 0.520 0.699 0.113 1.333 -------------------------------------------------- tot 29.45 21.48 462.35 513.28 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 -0.000 -0.000 -0.000 2 0.000 -0.000 -0.000 -0.000 3 0.000 -0.000 -0.000 -0.000 4 0.000 0.000 -0.000 -0.000 5 0.000 0.000 -0.000 -0.000 6 0.000 0.000 -0.000 -0.000 7 0.000 0.000 -0.000 -0.000 8 0.000 -0.000 -0.000 -0.000 9 0.000 0.000 -0.000 -0.000 10 0.000 -0.000 -0.000 -0.000 11 0.000 -0.000 -0.000 -0.000 12 0.000 0.000 -0.000 -0.000 13 0.000 -0.000 -0.000 -0.000 14 0.000 -0.000 -0.000 -0.000 15 0.000 -0.000 -0.000 -0.000 16 0.000 -0.000 -0.000 -0.000 17 -0.000 0.000 -0.000 -0.000 18 -0.000 0.000 -0.000 -0.000 19 -0.000 0.000 -0.000 -0.000 20 -0.000 0.000 -0.000 -0.000 21 -0.000 0.000 -0.000 -0.000 22 -0.000 0.000 -0.000 -0.000 23 -0.000 0.000 -0.000 -0.000 24 -0.000 0.000 -0.000 -0.000 25 -0.000 0.000 -0.000 -0.000 26 -0.000 0.000 -0.000 -0.000 27 0.000 0.000 -0.000 -0.000 28 -0.000 0.000 -0.000 -0.000 29 -0.000 0.000 -0.000 -0.000 30 0.000 0.000 -0.000 -0.000 31 -0.000 0.000 -0.000 -0.000 32 -0.000 0.000 -0.000 -0.000 33 -0.000 0.000 -0.000 -0.000 34 -0.000 0.000 -0.000 -0.000 35 -0.000 0.000 -0.000 -0.000 36 -0.000 0.000 -0.000 -0.000 37 -0.000 0.000 -0.000 -0.000 38 -0.000 0.000 -0.000 -0.000 39 0.000 0.000 -0.000 -0.000 40 -0.000 0.000 -0.000 -0.000 41 -0.000 0.000 -0.000 -0.000 42 -0.000 0.000 -0.000 -0.000 43 -0.000 0.000 -0.000 -0.000 44 -0.000 0.000 -0.000 -0.000 45 -0.000 0.000 -0.000 -0.000 46 -0.000 0.000 -0.000 -0.000 47 -0.000 0.000 -0.000 -0.000 48 -0.000 0.000 -0.000 -0.000 49 0.000 0.000 -0.000 -0.000 50 0.000 0.000 -0.000 -0.000 51 0.000 0.000 -0.000 -0.000 52 0.000 0.000 -0.000 -0.000 53 0.000 0.000 -0.000 -0.000 54 0.000 0.000 -0.000 -0.000 55 0.000 0.000 -0.000 -0.000 56 0.000 0.000 -0.000 -0.000 57 0.000 0.000 -0.000 -0.000 58 0.000 0.000 -0.000 -0.000 59 0.000 0.000 -0.000 -0.000 60 0.000 0.000 -0.000 -0.000 61 0.000 0.000 -0.000 -0.000 62 0.000 0.000 -0.000 -0.000 63 0.000 0.000 -0.000 -0.000 64 0.000 0.000 -0.000 -0.000 65 0.000 -0.000 0.000 0.000 66 -0.000 -0.000 0.000 -0.000 67 0.000 -0.000 -0.000 -0.000 68 0.000 -0.000 -0.000 -0.000 69 0.000 0.000 -0.000 0.000 70 -0.000 -0.000 -0.000 -0.000 71 -0.000 -0.000 -0.000 -0.000 72 -0.000 -0.000 -0.000 -0.000 73 -0.000 -0.000 -0.000 -0.000 -------------------------------------------------- tot 0.00 0.00 -0.00 -0.00 total amount of memory used by VASP MPI-rank0 106677. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 14248. kBytes fftplans : 13814. kBytes grid : 16204. kBytes one-center: 155. kBytes wavefun : 32256. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 4844.711 User time (sec): 4548.694 System time (sec): 296.017 Elapsed time (sec): 4850.508 Maximum memory used (kb): 224860. Average memory used (kb): N/A Minor page faults: 402978 Major page faults: 9 Voluntary context switches: 2932